1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one

C37H54O — CID 70444896

IUPAC1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
SMILESCCCC1CCC(c2ccc(CCCC(=O)CCCc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H54O/c1-3-7-29-13-21-33(22-14-29)35-25-17-31(18-26-35)9-5-11-37(38)12-6-10-32-19-27-36(28-20-32)34-23-15-30(8-4-2)16-24-34/h17-20,25-30,33-34H,3-16,21-24H2,1-2H3
InChIKeyVSXCDTQRHYPOHL-UHFFFAOYSA-N
MW514.84 g/mol
LogP10.75
Rot. Bonds14

About 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one

1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one (PubChem CID 70444896) has the molecular formula C37H54O and a molecular weight of 514.84 g/mol. Its IUPAC name is 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one.

Molecular Properties

Compound Name1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
PubChem CID70444896
Molecular FormulaC37H54O
Molecular Weight514.84 g/mol
Exact Mass514.42
IUPAC Name1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
SMILESCCCC1CCC(c2ccc(CCCC(=O)CCCc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H54O/c1-3-7-29-13-21-33(22-14-29)35-25-17-31(18-26-35)9-5-11-37(38)12-6-10-32-19-27-36(28-20-32)34-23-15-30(8-4-2)16-24-34/h17-20,25-30,33-34H,3-16,21-24H2,1-2H3
InChIKeyVSXCDTQRHYPOHL-UHFFFAOYSA-N
XLogP10.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
CID 70445056
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]acetic acid
CID 19026680
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate
CID 14985155
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one?
The IUPAC name of 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one (CID 70444896) is 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one.
What is the SMILES notation for 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one?
The canonical SMILES for 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one is CCCC1CCC(c2ccc(CCCC(=O)CCCc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one?
The InChIKey is VSXCDTQRHYPOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O/c1-3-7-29-13-21-33(22-14-29)35-25-17-31(18-26-35)9-5-11-37(38)12-6-10-32-19-27-36(28-20-32)34-23-15-30(8-4-2)16-24-34/h17-20,25-30,33-34H,3-16,21-24H2,1-2H3.
What are the key properties of 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one?
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one has a molecular weight of 514.84 g/mol, XLogP of 10.75, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one is sourced from PubChem (CID 70444896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).