2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal

C13H20O3 — CID 139608748

IUPAC2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal
SMILESCCCOC1CCC(=O)CC1C=C(C)C=O
InChIInChI=1S/C13H20O3/c1-3-6-16-13-5-4-12(15)8-11(13)7-10(2)9-14/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyNKLSZJAMOHTPQC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal

2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal (PubChem CID 139608748) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal
PubChem CID139608748
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal
SMILESCCCOC1CCC(=O)CC1C=C(C)C=O
InChIInChI=1S/C13H20O3/c1-3-6-16-13-5-4-12(15)8-11(13)7-10(2)9-14/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyNKLSZJAMOHTPQC-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate
CID 10856746
2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
CID 134860112
5-Methoxy-1,2,3,4,4a,5,6,7-octahydro-benzo[7]annulen-8-one
CID 14040235
(E)-5-cyclohexyl-5-methoxy-2,4-dimethylpent-2-enal
CID 57780811
5-Cyclohexyl-5-methoxy-2,4-dimethylpent-2-enal
CID 76603817
5-Methoxy-4-methylcyclohexene-1-carbaldehyde
CID 89143760
(2Z,4E)-5-[(1S)-2-methoxy-4-oxocyclohexyl]-3-methylpenta-2,4-dienal
CID 89249866
(2Z)-2-(cyclohexylmethylidene)-4-methoxypentanal
CID 134224517
3-(2-Ethoxy-4-oxocyclopentyl)but-2-enal
CID 139608717
(E)-3-(2-methoxycyclohexyl)prop-2-enal
CID 140520791
5-Methyl-1-(oxan-4-yl)hex-4-en-3-one
CID 167036693
4-methoxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
CID 177943213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal?
The IUPAC name of 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal (CID 139608748) is 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal?
The canonical SMILES for 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal is CCCOC1CCC(=O)CC1C=C(C)C=O.
What is the InChIKey of 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal?
The InChIKey is NKLSZJAMOHTPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-6-16-13-5-4-12(15)8-11(13)7-10(2)9-14/h7,9,11,13H,3-6,8H2,1-2H3.
What are the key properties of 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal?
2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal has a molecular weight of 224.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal is sourced from PubChem (CID 139608748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).