1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one

C39H54O3 — CID 70444310

IUPAC1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
SMILESCCC(=O)C1CCC(c2ccc(CCCCC(=O)CCCCc3ccc(C4CCC(C(=O)CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C39H54O3/c1-3-38(41)35-25-21-33(22-26-35)31-17-13-29(14-18-31)9-5-7-11-37(40)12-8-6-10-30-15-19-32(20-16-30)34-23-27-36(28-24-34)39(42)4-2/h13-20,33-36H,3-12,21-28H2,1-2H3
InChIKeyYNMVWHRTAPKHIE-UHFFFAOYSA-N
MW570.86 g/mol
LogP9.89
Rot. Bonds16

About 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one

1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one (PubChem CID 70444310) has the molecular formula C39H54O3 and a molecular weight of 570.86 g/mol. Its IUPAC name is 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one.

Molecular Properties

Compound Name1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
PubChem CID70444310
Molecular FormulaC39H54O3
Molecular Weight570.86 g/mol
Exact Mass570.41
IUPAC Name1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
SMILESCCC(=O)C1CCC(c2ccc(CCCCC(=O)CCCCc3ccc(C4CCC(C(=O)CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C39H54O3/c1-3-38(41)35-25-21-33(22-26-35)31-17-13-29(14-18-31)9-5-7-11-37(40)12-8-6-10-30-15-19-32(20-16-30)34-23-27-36(28-24-34)39(42)4-2/h13-20,33-36H,3-12,21-28H2,1-2H3
InChIKeyYNMVWHRTAPKHIE-UHFFFAOYSA-N
XLogP9.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
CID 70445056
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
CID 70445259
1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
CID 70444169
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 173376010

Frequently Asked Questions

What is the IUPAC name of 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one?
The IUPAC name of 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one (CID 70444310) is 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one.
What is the SMILES notation for 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one?
The canonical SMILES for 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one is CCC(=O)C1CCC(c2ccc(CCCCC(=O)CCCCc3ccc(C4CCC(C(=O)CC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one?
The InChIKey is YNMVWHRTAPKHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O3/c1-3-38(41)35-25-21-33(22-26-35)31-17-13-29(14-18-31)9-5-7-11-37(40)12-8-6-10-30-15-19-32(20-16-30)34-23-27-36(28-24-34)39(42)4-2/h13-20,33-36H,3-12,21-28H2,1-2H3.
What are the key properties of 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one?
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one has a molecular weight of 570.86 g/mol, XLogP of 9.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one is sourced from PubChem (CID 70444310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).