(4-butoxyphenyl)-(3-methylcyclohexyl)methanone

C18H26O2 — CID 105106502

IUPAC(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
SMILESCCCCOc1ccc(C(=O)C2CCCC(C)C2)cc1
InChIInChI=1S/C18H26O2/c1-3-4-12-20-17-10-8-15(9-11-17)18(19)16-7-5-6-14(2)13-16/h8-11,14,16H,3-7,12-13H2,1-2H3
InChIKeyROHOIXRQTDORFN-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.87
Rot. Bonds6

About (4-butoxyphenyl)-(3-methylcyclohexyl)methanone

(4-butoxyphenyl)-(3-methylcyclohexyl)methanone (PubChem CID 105106502) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (4-butoxyphenyl)-(3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
PubChem CID105106502
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
SMILESCCCCOc1ccc(C(=O)C2CCCC(C)C2)cc1
InChIInChI=1S/C18H26O2/c1-3-4-12-20-17-10-8-15(9-11-17)18(19)16-7-5-6-14(2)13-16/h8-11,14,16H,3-7,12-13H2,1-2H3
InChIKeyROHOIXRQTDORFN-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.87
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

(3-ethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 65402526
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
4-butoxy-N-cyclobutylbenzamide
CID 71449411
(4-hexoxyphenyl)-piperidin-3-ylmethanone
CID 82550171
N-ethyl-4-(3-methylcycloheptanecarbonyl)benzamide
CID 177177515
3-(4-propoxybenzoyl)cyclohexan-1-one
CID 79625101
4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103237686
(5-methyloxolan-3-yl)-(4-propoxyphenyl)methanone
CID 114971025
6-(4-butoxybenzoyl)piperidin-2-one
CID 54128984
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(4-butylphenyl)-cyclobutylmethanone;ethane
CID 177148339

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(3-methylcyclohexyl)methanone?
The IUPAC name of (4-butoxyphenyl)-(3-methylcyclohexyl)methanone (CID 105106502) is (4-butoxyphenyl)-(3-methylcyclohexyl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(3-methylcyclohexyl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(3-methylcyclohexyl)methanone is CCCCOc1ccc(C(=O)C2CCCC(C)C2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(3-methylcyclohexyl)methanone?
The InChIKey is ROHOIXRQTDORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-4-12-20-17-10-8-15(9-11-17)18(19)16-7-5-6-14(2)13-16/h8-11,14,16H,3-7,12-13H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-(3-methylcyclohexyl)methanone?
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone has a molecular weight of 274.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(3-methylcyclohexyl)methanone is sourced from PubChem (CID 105106502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).