2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal

C10H12O2 — CID 572566

IUPAC2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal
SMILESC=C(C=O)C1CC=C(C)C(=O)C1
InChIInChI=1S/C10H12O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,6,9H,2,4-5H2,1H3
InChIKeyWDQBUCCKVAHRJO-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds2

About 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal

2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal (PubChem CID 572566) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal.

Molecular Properties

Compound Name2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal
PubChem CID572566
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal
SMILESC=C(C=O)C1CC=C(C)C(=O)C1
InChIInChI=1S/C10H12O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,6,9H,2,4-5H2,1H3
InChIKeyWDQBUCCKVAHRJO-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Perillaldehyde
CID 16441
Perillaldehyde, (-)-
CID 2724159
Perillaldehyde, (+)-
CID 1548901
Phellandral
CID 89488
(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
CID 23625545
4-Vinyl-1-cyclohexenecarbaldehyde
CID 89714995
Phellandral, (S)-
CID 11842593
2-(4-Methylcyclohex-3-en-1-yl)prop-2-enal
CID 10080561
Phellandral, (R)-
CID 12305140
2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 135447
3-Methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one
CID 10354018
Curcuquinone
CID 10752054

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal?
The IUPAC name of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal (CID 572566) is 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal.
What is the SMILES notation for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal?
The canonical SMILES for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal is C=C(C=O)C1CC=C(C)C(=O)C1.
What is the InChIKey of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal?
The InChIKey is WDQBUCCKVAHRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,6,9H,2,4-5H2,1H3.
What are the key properties of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal?
2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal has a molecular weight of 164.20 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enal is sourced from PubChem (CID 572566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).