(E)-2-methoxy-4-methylpent-2-enal

C7H12O2 — CID 123990097

IUPAC(E)-2-methoxy-4-methylpent-2-enal
SMILESCO/C(C=O)=C/C(C)C
InChIInChI=1S/C7H12O2/c1-6(2)4-7(5-8)9-3/h4-6H,1-3H3/b7-4+
InChIKeyKNNLRYFDEVQJAP-QPJJXVBHSA-N
MW128.17 g/mol
LogP1.37
Rot. Bonds3

About (E)-2-methoxy-4-methylpent-2-enal

(E)-2-methoxy-4-methylpent-2-enal (PubChem CID 123990097) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-2-methoxy-4-methylpent-2-enal.

Molecular Properties

Compound Name(E)-2-methoxy-4-methylpent-2-enal
PubChem CID123990097
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-2-methoxy-4-methylpent-2-enal
SMILESCO/C(C=O)=C/C(C)C
InChIInChI=1S/C7H12O2/c1-6(2)4-7(5-8)9-3/h4-6H,1-3H3/b7-4+
InChIKeyKNNLRYFDEVQJAP-QPJJXVBHSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-2-methoxyprop-2-enal
CID 29417541
(Z)-3-(dimethylamino)-2-methoxyprop-2-enal
CID 13018403
(E)-4-hydroxy-2-methoxybut-2-enal
CID 169489124
2-fluoro-4-methylpent-2-enal
CID 123781468
methyl (E)-2-bromo-4-methylpent-2-enoate
CID 102238346
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226
(Z)-2,3-dimethoxybut-2-enedial
CID 89174688
4-methoxy-2,3-dimethylpent-2-enal
CID 91559061
methyl N-(2-methylpropylidene)carbamate
CID 173382905
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxy-4-methylpent-2-enal?
The IUPAC name of (E)-2-methoxy-4-methylpent-2-enal (CID 123990097) is (E)-2-methoxy-4-methylpent-2-enal.
What is the SMILES notation for (E)-2-methoxy-4-methylpent-2-enal?
The canonical SMILES for (E)-2-methoxy-4-methylpent-2-enal is CO/C(C=O)=C/C(C)C.
What is the InChIKey of (E)-2-methoxy-4-methylpent-2-enal?
The InChIKey is KNNLRYFDEVQJAP-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(2)4-7(5-8)9-3/h4-6H,1-3H3/b7-4+.
What are the key properties of (E)-2-methoxy-4-methylpent-2-enal?
(E)-2-methoxy-4-methylpent-2-enal has a molecular weight of 128.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxy-4-methylpent-2-enal is sourced from PubChem (CID 123990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).