3-(3-methoxyphenyl)-2-methylpent-4-enal

C13H16O2 — CID 174715071

IUPAC3-(3-methoxyphenyl)-2-methylpent-4-enal
SMILESC=CC(c1cccc(OC)c1)C(C)C=O
InChIInChI=1S/C13H16O2/c1-4-13(10(2)9-14)11-6-5-7-12(8-11)15-3/h4-10,13H,1H2,2-3H3
InChIKeyLSCCEFAGOZUKOB-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-methoxyphenyl)-2-methylpent-4-enal

3-(3-methoxyphenyl)-2-methylpent-4-enal (PubChem CID 174715071) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-methylpent-4-enal.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-methylpent-4-enal
PubChem CID174715071
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-(3-methoxyphenyl)-2-methylpent-4-enal
SMILESC=CC(c1cccc(OC)c1)C(C)C=O
InChIInChI=1S/C13H16O2/c1-4-13(10(2)9-14)11-6-5-7-12(8-11)15-3/h4-10,13H,1H2,2-3H3
InChIKeyLSCCEFAGOZUKOB-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-(3-methoxyphenyl)-2-methylpent-4-enoic acid
CID 118204888
3-(3-methoxyphenyl)-N,N,2-trimethylpent-4-enamide
CID 118204455
azane;1-but-3-en-2-yl-3-methoxybenzene
CID 143849691
(1R,2S)-1-(3-methoxyphenyl)-2-methylbut-3-en-1-ol
CID 139262042
(1R)-1-(3-methoxyphenyl)prop-2-en-1-amine
CID 55278128
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
(2R,3R)-N-benzyl-N-ethyl-3-(3-methoxyphenyl)-2-methylpent-4-enamide
CID 118204661
2-(3-methoxyphenyl)propyl formate
CID 91471144
2-ethoxy-2-(3-methoxyphenyl)acetaldehyde
CID 129199810
S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 71663287
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-methylpent-4-enal?
The IUPAC name of 3-(3-methoxyphenyl)-2-methylpent-4-enal (CID 174715071) is 3-(3-methoxyphenyl)-2-methylpent-4-enal.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-methylpent-4-enal?
The canonical SMILES for 3-(3-methoxyphenyl)-2-methylpent-4-enal is C=CC(c1cccc(OC)c1)C(C)C=O.
What is the InChIKey of 3-(3-methoxyphenyl)-2-methylpent-4-enal?
The InChIKey is LSCCEFAGOZUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-13(10(2)9-14)11-6-5-7-12(8-11)15-3/h4-10,13H,1H2,2-3H3.
What are the key properties of 3-(3-methoxyphenyl)-2-methylpent-4-enal?
3-(3-methoxyphenyl)-2-methylpent-4-enal has a molecular weight of 204.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-methylpent-4-enal is sourced from PubChem (CID 174715071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).