4-(3-oxoprop-2-enoxy)cyclohexan-1-one

C9H12O3 — CID 141286160

IUPAC4-(3-oxoprop-2-enoxy)cyclohexan-1-one
SMILESO=C=CCOC1CCC(=O)CC1
InChIInChI=1S/C9H12O3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h1,9H,2-5,7H2
InChIKeyAGYSJXABMAJAQL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.90
Rot. Bonds3

About 4-(3-oxoprop-2-enoxy)cyclohexan-1-one

4-(3-oxoprop-2-enoxy)cyclohexan-1-one (PubChem CID 141286160) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-(3-oxoprop-2-enoxy)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-oxoprop-2-enoxy)cyclohexan-1-one
PubChem CID141286160
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-(3-oxoprop-2-enoxy)cyclohexan-1-one
SMILESO=C=CCOC1CCC(=O)CC1
InChIInChI=1S/C9H12O3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h1,9H,2-5,7H2
InChIKeyAGYSJXABMAJAQL-UHFFFAOYSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethoxymethoxy)cyclohexan-1-one
CID 106929555
4-(2-methylprop-2-enoxy)cyclohexan-1-one
CID 18980421
4-(cyclopropylmethoxy)cyclohexan-1-one;8-(cyclopropylmethoxy)-1,4-dioxaspiro[4.5]decane
CID 158473568
4-[(1-methylcyclobutyl)methoxy]cyclohexan-1-one
CID 130601097
4-(3-methylbut-3-enoxy)cyclohexan-1-one
CID 114472654
4-[(5,5-dimethyloxolan-2-yl)methoxy]cyclohexan-1-one
CID 116521902
4-[(4-fluorophenyl)methoxy]cyclohexan-1-one
CID 58923671
4-(3-methoxy-3-methylbutoxy)cyclohexan-1-one
CID 103033788
3-ethoxycyclopentan-1-one
CID 15050470
3-prop-2-enoxycyclohexan-1-one
CID 10487074
(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one
CID 20599798

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxoprop-2-enoxy)cyclohexan-1-one?
The IUPAC name of 4-(3-oxoprop-2-enoxy)cyclohexan-1-one (CID 141286160) is 4-(3-oxoprop-2-enoxy)cyclohexan-1-one.
What is the SMILES notation for 4-(3-oxoprop-2-enoxy)cyclohexan-1-one?
The canonical SMILES for 4-(3-oxoprop-2-enoxy)cyclohexan-1-one is O=C=CCOC1CCC(=O)CC1.
What is the InChIKey of 4-(3-oxoprop-2-enoxy)cyclohexan-1-one?
The InChIKey is AGYSJXABMAJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h1,9H,2-5,7H2.
What are the key properties of 4-(3-oxoprop-2-enoxy)cyclohexan-1-one?
4-(3-oxoprop-2-enoxy)cyclohexan-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxoprop-2-enoxy)cyclohexan-1-one is sourced from PubChem (CID 141286160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).