(E)-2,3-dimethylpent-3-enal

C7H12O — CID 19695132

IUPAC(E)-2,3-dimethylpent-3-enal
SMILESC/C=C(\C)C(C)C=O
InChIInChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h4-5,7H,1-3H3/b6-4+
InChIKeyAIIKMMMSOHIJNB-GQCTYLIASA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds2

About (E)-2,3-dimethylpent-3-enal

(E)-2,3-dimethylpent-3-enal (PubChem CID 19695132) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (E)-2,3-dimethylpent-3-enal.

Molecular Properties

Compound Name(E)-2,3-dimethylpent-3-enal
PubChem CID19695132
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(E)-2,3-dimethylpent-3-enal
SMILESC/C=C(\C)C(C)C=O
InChIInChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h4-5,7H,1-3H3/b6-4+
InChIKeyAIIKMMMSOHIJNB-GQCTYLIASA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
(E)-2,3,4-trimethylhex-4-enal
CID 134888661
2,4-dimethyl-3-oxopentanedial
CID 59445454
N-formyl-N-[(Z)-3-methylpent-3-en-2-yl]formamide
CID 59959773
(Z)-3,4-dimethylpent-2-ene;ethane
CID 143977238
(E)-3,4-dimethylpent-2-ene;ethene;propane
CID 178040270
(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
CID 87528718
(E,2R)-2,3-dimethylpent-3-enoic acid
CID 14452500
hydrogen peroxide;2-methylpropanal
CID 174448714
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
4-chloro-3-methylpent-2-ene
CID 85440898
2-methyl-3-oxopent-4-enal
CID 123435726

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethylpent-3-enal?
The IUPAC name of (E)-2,3-dimethylpent-3-enal (CID 19695132) is (E)-2,3-dimethylpent-3-enal.
What is the SMILES notation for (E)-2,3-dimethylpent-3-enal?
The canonical SMILES for (E)-2,3-dimethylpent-3-enal is C/C=C(\C)C(C)C=O.
What is the InChIKey of (E)-2,3-dimethylpent-3-enal?
The InChIKey is AIIKMMMSOHIJNB-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h4-5,7H,1-3H3/b6-4+.
What are the key properties of (E)-2,3-dimethylpent-3-enal?
(E)-2,3-dimethylpent-3-enal has a molecular weight of 112.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethylpent-3-enal is sourced from PubChem (CID 19695132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).