3-(2-oxocyclohexyl)propyl acetate

C11H18O3 — CID 12573722

IUPAC3-(2-oxocyclohexyl)propyl acetate
SMILESCC(=O)OCCCC1CCCCC1=O
InChIInChI=1S/C11H18O3/c1-9(12)14-8-4-6-10-5-2-3-7-11(10)13/h10H,2-8H2,1H3
InChIKeyBWSBMDMGOMDUDD-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds4

About 3-(2-oxocyclohexyl)propyl acetate

3-(2-oxocyclohexyl)propyl acetate (PubChem CID 12573722) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(2-oxocyclohexyl)propyl acetate.

Molecular Properties

Compound Name3-(2-oxocyclohexyl)propyl acetate
PubChem CID12573722
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-(2-oxocyclohexyl)propyl acetate
SMILESCC(=O)OCCCC1CCCCC1=O
InChIInChI=1S/C11H18O3/c1-9(12)14-8-4-6-10-5-2-3-7-11(10)13/h10H,2-8H2,1H3
InChIKeyBWSBMDMGOMDUDD-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
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

2-[(1S)-2-oxocyclohexyl]ethyl acetate
CID 20637814
5-(2-oxocyclopentyl)pentyl acetate
CID 13131530
(2-oxocyclohexyl) acetate;2-(2-oxocyclohexyl)ethyl acetate
CID 175016133
2-(3-ethoxypropyl)cyclopentan-1-one
CID 65180867
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
formic acid;2-pentylcyclohexan-1-one
CID 174877274
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-butylcyclohexan-1-one;ethene
CID 174843360
2-(3-trimethoxysilylpropyl)cyclohexan-1-one
CID 175023209
2-nonylcyclododecan-1-one
CID 14296722
2-(3-methylbut-3-enyl)cyclohexan-1-one
CID 11217447
ethyl 7-(2-oxocyclohexyl)hept-2-ynoate
CID 11622945

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxocyclohexyl)propyl acetate?
The IUPAC name of 3-(2-oxocyclohexyl)propyl acetate (CID 12573722) is 3-(2-oxocyclohexyl)propyl acetate.
What is the SMILES notation for 3-(2-oxocyclohexyl)propyl acetate?
The canonical SMILES for 3-(2-oxocyclohexyl)propyl acetate is CC(=O)OCCCC1CCCCC1=O.
What is the InChIKey of 3-(2-oxocyclohexyl)propyl acetate?
The InChIKey is BWSBMDMGOMDUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(12)14-8-4-6-10-5-2-3-7-11(10)13/h10H,2-8H2,1H3.
What are the key properties of 3-(2-oxocyclohexyl)propyl acetate?
3-(2-oxocyclohexyl)propyl acetate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxocyclohexyl)propyl acetate is sourced from PubChem (CID 12573722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).