4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene

C112H186F3IO4Si — CID 158733371

IUPAC4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene
SMILESCC1(c2ccc(I)cc2)CC1.CC1CCC(F)(F)CC1.CC1CCCCC1.CC1CCCCC1.CCCC(CC(C)=O)O[Si](C)(C)C(C)(C)C.CCCCCC(C)=O.CCCCCc1ccccc1.CCCC[C@H](C)CC.CCCc1cc(C)c(C)c(OC)c1.CCCc1ccccc1.CCCc1ccccc1F.Cc1ccc(CCC(C)C)cc1
InChIInChI=1S/C13H28O2Si.C12H18O.C12H18.C11H16.C10H11I.C9H11F.C9H12.C8H18.C7H12F2.C7H14O.2C7H14/c1-8-9-12(10-11(2)14)15-16(6,7)13(3,4)5;1-5-6-11-7-9(2)10(3)12(8-11)13-4;1-10(2)4-7-12-8-5-11(3)6-9-12;1-2-3-5-8-11-9-6-4-7-10-11;1-10(6-7-10)8-2-4-9(11)5-3-8;1-2-5-8-6-3-4-7-9(8)10;1-2-6-9-7-4-3-5-8-9;1-4-6-7-8(3)5-2;1-6-2-4-7(8,9)5-3-6;1-3-4-5-6-7(2)8;2*1-7-5-3-2-4-6-7/h12H,8-10H2,1-7H3;7-8H,5-6H2,1-4H3;5-6,8-10H,4,7H2,1-3H3;4,6-7,9-10H,2-3,5,8H2,1H3;2-5H,6-7H2,1H3;3-4,6-7H,2,5H2,1H3;3-5,7-8H,2,6H2,1H3;8H,4-7H2,1-3H3;6H,2-5H2,1H3;3-6H2,1-2H3;2*7H,2-6H2,1H3/t;;;;;;;8-;;;;/m.......1..../s1
InChIKeyILJHSTRAVPMFLR-JHLVQJHWSA-N
MW1808.70 g/mol
LogP36.57
Rot. Bonds29

About 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene

4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene (PubChem CID 158733371) has the molecular formula C112H186F3IO4Si and a molecular weight of 1808.70 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene
PubChem CID158733371
Molecular FormulaC112H186F3IO4Si
Molecular Weight1808.70 g/mol
Exact Mass1807.31
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene
SMILESCC1(c2ccc(I)cc2)CC1.CC1CCC(F)(F)CC1.CC1CCCCC1.CC1CCCCC1.CCCC(CC(C)=O)O[Si](C)(C)C(C)(C)C.CCCCCC(C)=O.CCCCCc1ccccc1.CCCC[C@H](C)CC.CCCc1cc(C)c(C)c(OC)c1.CCCc1ccccc1.CCCc1ccccc1F.Cc1ccc(CCC(C)C)cc1
InChIInChI=1S/C13H28O2Si.C12H18O.C12H18.C11H16.C10H11I.C9H11F.C9H12.C8H18.C7H12F2.C7H14O.2C7H14/c1-8-9-12(10-11(2)14)15-16(6,7)13(3,4)5;1-5-6-11-7-9(2)10(3)12(8-11)13-4;1-10(2)4-7-12-8-5-11(3)6-9-12;1-2-3-5-8-11-9-6-4-7-10-11;1-10(6-7-10)8-2-4-9(11)5-3-8;1-2-5-8-6-3-4-7-9(8)10;1-2-6-9-7-4-3-5-8-9;1-4-6-7-8(3)5-2;1-6-2-4-7(8,9)5-3-6;1-3-4-5-6-7(2)8;2*1-7-5-3-2-4-6-7/h12H,8-10H2,1-7H3;7-8H,5-6H2,1-4H3;5-6,8-10H,4,7H2,1-3H3;4,6-7,9-10H,2-3,5,8H2,1H3;2-5H,6-7H2,1H3;3-4,6-7H,2,5H2,1H3;3-5,7-8H,2,6H2,1H3;8H,4-7H2,1-3H3;6H,2-5H2,1H3;3-6H2,1-2H3;2*7H,2-6H2,1H3/t;;;;;;;8-;;;;/m.......1..../s1
InChIKeyILJHSTRAVPMFLR-JHLVQJHWSA-N
XLogP36.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001808.70
LogP ≤ 536.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene (CID 158733371) is 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene is CC1(c2ccc(I)cc2)CC1.CC1CCC(F)(F)CC1.CC1CCCCC1.CC1CCCCC1.CCCC(CC(C)=O)O[Si](C)(C)C(C)(C)C.CCCCCC(C)=O.CCCCCc1ccccc1.CCCC[C@H](C)CC.CCCc1cc(C)c(C)c(OC)c1.CCCc1ccccc1.CCCc1ccccc1F.Cc1ccc(CCC(C)C)cc1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene?
The InChIKey is ILJHSTRAVPMFLR-JHLVQJHWSA-N. The full InChI is InChI=1S/C13H28O2Si.C12H18O.C12H18.C11H16.C10H11I.C9H11F.C9H12.C8H18.C7H12F2.C7H14O.2C7H14/c1-8-9-12(10-11(2)14)15-16(6,7)13(3,4)5;1-5-6-11-7-9(2)10(3)12(8-11)13-4;1-10(2)4-7-12-8-5-11(3)6-9-12;1-2-3-5-8-11-9-6-4-7-10-11;1-10(6-7-10)8-2-4-9(11)5-3-8;1-2-5-8-6-3-4-7-9(8)10;1-2-6-9-7-4-3-5-8-9;1-4-6-7-8(3)5-2;1-6-2-4-7(8,9)5-3-6;1-3-4-5-6-7(2)8;2*1-7-5-3-2-4-6-7/h12H,8-10H2,1-7H3;7-8H,5-6H2,1-4H3;5-6,8-10H,4,7H2,1-3H3;4,6-7,9-10H,2-3,5,8H2,1H3;2-5H,6-7H2,1H3;3-4,6-7H,2,5H2,1H3;3-5,7-8H,2,6H2,1H3;8H,4-7H2,1-3H3;6H,2-5H2,1H3;3-6H2,1-2H3;2*7H,2-6H2,1H3/t;;;;;;;8-;;;;/m.......1..../s1.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene?
4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene has a molecular weight of 1808.70 g/mol, XLogP of 36.57, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxyheptan-2-one;1,1-difluoro-4-methylcyclohexane;1-fluoro-2-propylbenzene;heptan-2-one;1-iodo-4-(1-methylcyclopropyl)benzene;1-methoxy-2,3-dimethyl-5-propylbenzene;bis(methylcyclohexane);(3R)-3-methylheptane;1-methyl-4-(3-methylbutyl)benzene;pentylbenzene;propylbenzene is sourced from PubChem (CID 158733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).