(E)-2,3,4-trimethylhex-4-enal

C9H16O — CID 134888661

IUPAC(E)-2,3,4-trimethylhex-4-enal
SMILESC/C=C(\C)C(C)C(C)C=O
InChIInChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h5-6,8-9H,1-4H3/b7-5+
InChIKeyGHPXQCZVPWVHGV-FNORWQNLSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds3

About (E)-2,3,4-trimethylhex-4-enal

(E)-2,3,4-trimethylhex-4-enal (PubChem CID 134888661) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-2,3,4-trimethylhex-4-enal.

Molecular Properties

Compound Name(E)-2,3,4-trimethylhex-4-enal
PubChem CID134888661
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-2,3,4-trimethylhex-4-enal
SMILESC/C=C(\C)C(C)C(C)C=O
InChIInChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h5-6,8-9H,1-4H3/b7-5+
InChIKeyGHPXQCZVPWVHGV-FNORWQNLSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
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)-2,3-dimethylpent-3-enal
CID 19695132
3,4,5,6-tetramethylocta-1,6-diene
CID 54426147
3,4,5-trimethyloct-2-en-6-yne
CID 123457896
(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal
CID 135009442
N-formyl-N-[(Z)-3-methylpent-3-en-2-yl]formamide
CID 59959773
(Z)-3,4-dimethylpent-2-ene;ethane
CID 143977238
S-(3-methyl-4-oxobutan-2-yl) ethanethioate
CID 130026344
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2,3,4-trimethylhex-4-enal?
The IUPAC name of (E)-2,3,4-trimethylhex-4-enal (CID 134888661) is (E)-2,3,4-trimethylhex-4-enal.
What is the SMILES notation for (E)-2,3,4-trimethylhex-4-enal?
The canonical SMILES for (E)-2,3,4-trimethylhex-4-enal is C/C=C(\C)C(C)C(C)C=O.
What is the InChIKey of (E)-2,3,4-trimethylhex-4-enal?
The InChIKey is GHPXQCZVPWVHGV-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h5-6,8-9H,1-4H3/b7-5+.
What are the key properties of (E)-2,3,4-trimethylhex-4-enal?
(E)-2,3,4-trimethylhex-4-enal has a molecular weight of 140.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3,4-trimethylhex-4-enal is sourced from PubChem (CID 134888661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).