methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene

C67H112O4P2S — CID 142850216

IUPACmethyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene
SMILESCC(C)C1CCCCC1.CC1CCC(C(C)C)C(OP(C)O)C1.CC1CCC(C(C)C)CC1.CC1CCCC(OP(C)O)C1.CCC.CCCc1ccc2ccccc2c1Sc1c(CCC)ccc2ccccc12
InChIInChI=1S/C26H26S.C11H23O2P.C10H20.C9H18.C8H17O2P.C3H8/c1-3-9-21-17-15-19-11-5-7-13-23(19)25(21)27-26-22(10-4-2)18-16-20-12-6-8-14-24(20)26;1-8(2)10-6-5-9(3)7-11(10)13-14(4)12;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-7-4-3-5-8(6-7)10-11(2)9;1-3-2/h5-8,11-18H,3-4,9-10H2,1-2H3;8-12H,5-7H2,1-4H3;8-10H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;3H2,1-2H3
InChIKeySGRZTXVJEAGDDG-UHFFFAOYSA-N
MW1075.64 g/mol
LogP22.07
Rot. Bonds13

About methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene

methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene (PubChem CID 142850216) has the molecular formula C67H112O4P2S and a molecular weight of 1075.64 g/mol. Its IUPAC name is methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene.

Molecular Properties

Compound Namemethyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene
PubChem CID142850216
Molecular FormulaC67H112O4P2S
Molecular Weight1075.64 g/mol
Exact Mass1074.78
IUPAC Namemethyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene
SMILESCC(C)C1CCCCC1.CC1CCC(C(C)C)C(OP(C)O)C1.CC1CCC(C(C)C)CC1.CC1CCCC(OP(C)O)C1.CCC.CCCc1ccc2ccccc2c1Sc1c(CCC)ccc2ccccc12
InChIInChI=1S/C26H26S.C11H23O2P.C10H20.C9H18.C8H17O2P.C3H8/c1-3-9-21-17-15-19-11-5-7-13-23(19)25(21)27-26-22(10-4-2)18-16-20-12-6-8-14-24(20)26;1-8(2)10-6-5-9(3)7-11(10)13-14(4)12;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-7-4-3-5-8(6-7)10-11(2)9;1-3-2/h5-8,11-18H,3-4,9-10H2,1-2H3;8-12H,5-7H2,1-4H3;8-10H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;3H2,1-2H3
InChIKeySGRZTXVJEAGDDG-UHFFFAOYSA-N
XLogP22.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.64
LogP ≤ 522.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene with MolForge

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Related Compounds

3,4-Dimethylhexan-2-yloxy(methyl)phosphinous acid;ethane;(3-methylcyclohexyl) [1-(2-propylnaphthalen-1-yl)sulfanylnaphthalen-2-yl] hydrogen phosphite;1-methyl-4-propan-2-ylcyclohexane;pentane;propane;propan-2-ylcyclohexane
CID 142850279
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylsulfanylnaphthalen-1-yl]naphthalen-2-yl]sulfanylformate
CID 10818342

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene?
The IUPAC name of methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene (CID 142850216) is methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene.
What is the SMILES notation for methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene?
The canonical SMILES for methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene is CC(C)C1CCCCC1.CC1CCC(C(C)C)C(OP(C)O)C1.CC1CCC(C(C)C)CC1.CC1CCCC(OP(C)O)C1.CCC.CCCc1ccc2ccccc2c1Sc1c(CCC)ccc2ccccc12.
What is the InChIKey of methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene?
The InChIKey is SGRZTXVJEAGDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26S.C11H23O2P.C10H20.C9H18.C8H17O2P.C3H8/c1-3-9-21-17-15-19-11-5-7-13-23(19)25(21)27-26-22(10-4-2)18-16-20-12-6-8-14-24(20)26;1-8(2)10-6-5-9(3)7-11(10)13-14(4)12;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-7-4-3-5-8(6-7)10-11(2)9;1-3-2/h5-8,11-18H,3-4,9-10H2,1-2H3;8-12H,5-7H2,1-4H3;8-10H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;3H2,1-2H3.
What are the key properties of methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene?
methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene has a molecular weight of 1075.64 g/mol, XLogP of 22.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylcyclohexyl)oxyphosphinous acid;methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinous acid;1-methyl-4-propan-2-ylcyclohexane;propane;propan-2-ylcyclohexane;2-propyl-1-(2-propylnaphthalen-1-yl)sulfanylnaphthalene is sourced from PubChem (CID 142850216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).