4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one

C10H14O3 — CID 54177069

IUPAC4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
SMILESCOC1CC(C=CCO)C=CC1=O
InChIInChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,8,10-11H,6-7H2,1H3
InChIKeyOZDDHHCBKPIVSH-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.70
Rot. Bonds3

About 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one

4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one (PubChem CID 54177069) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
PubChem CID54177069
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one
SMILESCOC1CC(C=CCO)C=CC1=O
InChIInChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,8,10-11H,6-7H2,1H3
InChIKeyOZDDHHCBKPIVSH-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-ethenyl-4-hydroxycyclohex-2-en-1-one
CID 10510916
CID 53980891
CID 53980891
2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 130036311
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822
6-Hydroxy-5-methylcyclohex-2-en-1-one
CID 13448216
(5S,6S)-6-hydroxy-5-methylcyclohex-2-en-1-one
CID 15939670
4-(3-Hydroxyprop-1-enyl)-2,6-dimethoxycyclohex-2-en-1-one
CID 53803275
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enal
CID 91512857
5-Ethyl-4-hydroxycyclohex-2-en-1-one
CID 91579144
4-(3-Hydroxyprop-1-enyl)cyclohex-2-en-1-one
CID 91612193
2-[(5-Methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid
CID 123747938
6-Methoxy-5-methylcyclohex-2-en-1-one
CID 123762561

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one?
The IUPAC name of 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one (CID 54177069) is 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one?
The canonical SMILES for 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one is COC1CC(C=CCO)C=CC1=O.
What is the InChIKey of 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one?
The InChIKey is OZDDHHCBKPIVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,8,10-11H,6-7H2,1H3.
What are the key properties of 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one?
4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-enyl)-6-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 54177069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).