butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene

C32H47ClF4O3 — CID 171620164

IUPACbutan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
SMILESC=C(C)/C=C(\C)C(F)(F)F.C=C(C)COC(=O)C1(C)CCCCCC1.CCC(C)=O.Cc1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H22O2.C8H8ClF.C7H9F3.C4H8O/c1-11(2)10-15-12(14)13(3)8-6-4-5-7-9-13;1-5-3-6(2)8(10)4-7(5)9;1-5(2)4-6(3)7(8,9)10;1-3-4(2)5/h1,4-10H2,2-3H3;3-4H,1-2H3;4H,1H2,2-3H3;3H2,1-2H3/b;;6-4+;
InChIKeySNFIZVJOOLSTID-YSLSNEFISA-N
MW591.17 g/mol
LogP10.62
Rot. Bonds5

About butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene

butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene (PubChem CID 171620164) has the molecular formula C32H47ClF4O3 and a molecular weight of 591.17 g/mol. Its IUPAC name is butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene.

Molecular Properties

Compound Namebutan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
PubChem CID171620164
Molecular FormulaC32H47ClF4O3
Molecular Weight591.17 g/mol
Exact Mass590.31
IUPAC Namebutan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
SMILESC=C(C)/C=C(\C)C(F)(F)F.C=C(C)COC(=O)C1(C)CCCCCC1.CCC(C)=O.Cc1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H22O2.C8H8ClF.C7H9F3.C4H8O/c1-11(2)10-15-12(14)13(3)8-6-4-5-7-9-13;1-5-3-6(2)8(10)4-7(5)9;1-5(2)4-6(3)7(8,9)10;1-3-4(2)5/h1,4-10H2,2-3H3;3-4H,1-2H3;4H,1H2,2-3H3;3H2,1-2H3/b;;6-4+;
InChIKeySNFIZVJOOLSTID-YSLSNEFISA-N
XLogP10.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.17
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
The IUPAC name of butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene (CID 171620164) is butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene.
What is the SMILES notation for butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
The canonical SMILES for butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene is C=C(C)/C=C(\C)C(F)(F)F.C=C(C)COC(=O)C1(C)CCCCCC1.CCC(C)=O.Cc1cc(C)c(Cl)cc1F.
What is the InChIKey of butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
The InChIKey is SNFIZVJOOLSTID-YSLSNEFISA-N. The full InChI is InChI=1S/C13H22O2.C8H8ClF.C7H9F3.C4H8O/c1-11(2)10-15-12(14)13(3)8-6-4-5-7-9-13;1-5-3-6(2)8(10)4-7(5)9;1-5(2)4-6(3)7(8,9)10;1-3-4(2)5/h1,4-10H2,2-3H3;3-4H,1-2H3;4H,1H2,2-3H3;3H2,1-2H3/b;;6-4+;.
What are the key properties of butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene has a molecular weight of 591.17 g/mol, XLogP of 10.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-chloro-5-fluoro-2,4-dimethylbenzene;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene is sourced from PubChem (CID 171620164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).