3-(4-propoxybenzoyl)cyclohexan-1-one

C16H20O3 — CID 79625101

IUPAC3-(4-propoxybenzoyl)cyclohexan-1-one
SMILESCCCOc1ccc(C(=O)C2CCCC(=O)C2)cc1
InChIInChI=1S/C16H20O3/c1-2-10-19-15-8-6-12(7-9-15)16(18)13-4-3-5-14(17)11-13/h6-9,13H,2-5,10-11H2,1H3
InChIKeyLTPJAFJWDKCZSA-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.42
Rot. Bonds5

About 3-(4-propoxybenzoyl)cyclohexan-1-one

3-(4-propoxybenzoyl)cyclohexan-1-one (PubChem CID 79625101) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-(4-propoxybenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(4-propoxybenzoyl)cyclohexan-1-one
PubChem CID79625101
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-(4-propoxybenzoyl)cyclohexan-1-one
SMILESCCCOc1ccc(C(=O)C2CCCC(=O)C2)cc1
InChIInChI=1S/C16H20O3/c1-2-10-19-15-8-6-12(7-9-15)16(18)13-4-3-5-14(17)11-13/h6-9,13H,2-5,10-11H2,1H3
InChIKeyLTPJAFJWDKCZSA-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 65402526
3-(4-fluorobenzoyl)cyclohexan-1-one
CID 79625702
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
CID 105106502
(2,2-dimethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 107186902
6-(4-butoxybenzoyl)piperidin-2-one
CID 54128984
(4-hexoxyphenyl)-piperidin-3-ylmethanone
CID 82550171
(2-aminocyclohexyl)-(4-propoxyphenyl)methanone
CID 116579889
3-(4-ethylbenzoyl)cyclopentan-1-one
CID 79639553
N-cyclohexyl-4-propoxybenzamide
CID 4938429
3-(4-propan-2-yloxybenzoyl)cyclopentan-1-one
CID 79638659
(5-methyloxolan-3-yl)-(4-propoxyphenyl)methanone
CID 114971025
(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone
CID 114971121

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxybenzoyl)cyclohexan-1-one?
The IUPAC name of 3-(4-propoxybenzoyl)cyclohexan-1-one (CID 79625101) is 3-(4-propoxybenzoyl)cyclohexan-1-one.
What is the SMILES notation for 3-(4-propoxybenzoyl)cyclohexan-1-one?
The canonical SMILES for 3-(4-propoxybenzoyl)cyclohexan-1-one is CCCOc1ccc(C(=O)C2CCCC(=O)C2)cc1.
What is the InChIKey of 3-(4-propoxybenzoyl)cyclohexan-1-one?
The InChIKey is LTPJAFJWDKCZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-10-19-15-8-6-12(7-9-15)16(18)13-4-3-5-14(17)11-13/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 3-(4-propoxybenzoyl)cyclohexan-1-one?
3-(4-propoxybenzoyl)cyclohexan-1-one has a molecular weight of 260.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxybenzoyl)cyclohexan-1-one is sourced from PubChem (CID 79625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).