1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone

C19H28O2 — CID 7322868

IUPAC1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
SMILESCCCCOc1ccc([C@@H]2CC[C@@H](C(C)=O)[C@H](C)C2)cc1
InChIInChI=1S/C19H28O2/c1-4-5-12-21-18-9-6-16(7-10-18)17-8-11-19(15(3)20)14(2)13-17/h6-7,9-10,14,17,19H,4-5,8,11-13H2,1-3H3/t14-,17-,19-/m1/s1
InChIKeyMZUGNHBVTRMXGW-LSBZLQRGSA-N
MW288.43 g/mol
LogP4.97
Rot. Bonds6

About 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone

1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone (PubChem CID 7322868) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
PubChem CID7322868
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
SMILESCCCCOc1ccc([C@@H]2CC[C@@H](C(C)=O)[C@H](C)C2)cc1
InChIInChI=1S/C19H28O2/c1-4-5-12-21-18-9-6-16(7-10-18)17-8-11-19(15(3)20)14(2)13-17/h6-7,9-10,14,17,19H,4-5,8,11-13H2,1-3H3/t14-,17-,19-/m1/s1
InChIKeyMZUGNHBVTRMXGW-LSBZLQRGSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene
CID 57037036
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837099
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone (CID 7322868) is 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone is CCCCOc1ccc([C@@H]2CC[C@@H](C(C)=O)[C@H](C)C2)cc1.
What is the InChIKey of 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
The InChIKey is MZUGNHBVTRMXGW-LSBZLQRGSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-12-21-18-9-6-16(7-10-18)17-8-11-19(15(3)20)14(2)13-17/h6-7,9-10,14,17,19H,4-5,8,11-13H2,1-3H3/t14-,17-,19-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone has a molecular weight of 288.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone is sourced from PubChem (CID 7322868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).