1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one

C22H32O2 — CID 70444169

IUPAC1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
SMILESCCCCCC(=O)C1CCC(c2ccc(C(=O)CCC)cc2)CC1
InChIInChI=1S/C22H32O2/c1-3-5-6-8-22(24)20-15-11-18(12-16-20)17-9-13-19(14-10-17)21(23)7-4-2/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3
InChIKeyXRFQWEFOENEMBN-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.09
Rot. Bonds9

About 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one

1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one (PubChem CID 70444169) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
PubChem CID70444169
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
SMILESCCCCCC(=O)C1CCC(c2ccc(C(=O)CCC)cc2)CC1
InChIInChI=1S/C22H32O2/c1-3-5-6-8-22(24)20-15-11-18(12-16-20)17-9-13-19(14-10-17)21(23)7-4-2/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3
InChIKeyXRFQWEFOENEMBN-UHFFFAOYSA-N
XLogP6.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
CID 70445259
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one
CID 71477406
1-[4-(1-methylpiperidin-4-yl)phenyl]pentan-1-one
CID 101453044
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-(4-pyridin-3-ylcyclohexyl)pentan-1-one
CID 118147206
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one?
The IUPAC name of 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one (CID 70444169) is 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one.
What is the SMILES notation for 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one?
The canonical SMILES for 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one is CCCCCC(=O)C1CCC(c2ccc(C(=O)CCC)cc2)CC1.
What is the InChIKey of 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one?
The InChIKey is XRFQWEFOENEMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-3-5-6-8-22(24)20-15-11-18(12-16-20)17-9-13-19(14-10-17)21(23)7-4-2/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one?
1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one has a molecular weight of 328.50 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one is sourced from PubChem (CID 70444169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).