(E)-5-(3-methoxyphenyl)-3-methylpent-3-enal

C13H16O2 — CID 10584336

IUPAC(E)-5-(3-methoxyphenyl)-3-methylpent-3-enal
SMILESCOc1cccc(C/C=C(\C)CC=O)c1
InChIInChI=1S/C13H16O2/c1-11(8-9-14)6-7-12-4-3-5-13(10-12)15-2/h3-6,9-10H,7-8H2,1-2H3/b11-6+
InChIKeyUKMOMMOZHZBZEI-IZZDOVSWSA-N
MW204.27 g/mol
LogP2.77
Rot. Bonds5

About (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal

(E)-5-(3-methoxyphenyl)-3-methylpent-3-enal (PubChem CID 10584336) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal.

Molecular Properties

Compound Name(E)-5-(3-methoxyphenyl)-3-methylpent-3-enal
PubChem CID10584336
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-5-(3-methoxyphenyl)-3-methylpent-3-enal
SMILESCOc1cccc(C/C=C(\C)CC=O)c1
InChIInChI=1S/C13H16O2/c1-11(8-9-14)6-7-12-4-3-5-13(10-12)15-2/h3-6,9-10H,7-8H2,1-2H3/b11-6+
InChIKeyUKMOMMOZHZBZEI-IZZDOVSWSA-N
XLogP2.77
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 ≤ 52.77
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

2-fluoro-4-(3-methoxyphenyl)but-2-en-1-amine;hydrochloride
CID 66983257
(Z)-2-fluoro-4-(3-methoxyphenyl)but-2-en-1-amine;hydrochloride
CID 66983256
(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid
CID 174672426
[(E)-7-(3-methoxyphenyl)-5-methylhept-5-enoxy]-tri(propan-2-yl)silane
CID 12965439
4-(3-methoxyphenyl)butanal
CID 10821200
2-(3-methoxyphenyl)ethanimine
CID 23345218
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-methoxy-3-(3-phosphorosoprop-2-enyl)benzene
CID 139647655
5-(3-methoxyphenyl)-4-methylpent-3-en-1-amine
CID 79591009
1-methoxy-3-(5-methylhex-4-enyl)benzene
CID 143093894
7-(3-methoxyphenyl)heptanal
CID 86640154
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal?
The IUPAC name of (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal (CID 10584336) is (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal.
What is the SMILES notation for (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal?
The canonical SMILES for (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal is COc1cccc(C/C=C(\C)CC=O)c1.
What is the InChIKey of (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal?
The InChIKey is UKMOMMOZHZBZEI-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H16O2/c1-11(8-9-14)6-7-12-4-3-5-13(10-12)15-2/h3-6,9-10H,7-8H2,1-2H3/b11-6+.
What are the key properties of (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal?
(E)-5-(3-methoxyphenyl)-3-methylpent-3-enal has a molecular weight of 204.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-methoxyphenyl)-3-methylpent-3-enal is sourced from PubChem (CID 10584336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).