(4E)-3,3-dimethylhepta-4,6-dienal

C9H14O — CID 11116136

IUPAC(4E)-3,3-dimethylhepta-4,6-dienal
SMILESC=C/C=C/C(C)(C)CC=O
InChIInChI=1S/C9H14O/c1-4-5-6-9(2,3)7-8-10/h4-6,8H,1,7H2,2-3H3/b6-5+
InChIKeyNZLPSMHWRQSZLF-AATRIKPKSA-N
MW138.21 g/mol
LogP2.34
Rot. Bonds4

About (4E)-3,3-dimethylhepta-4,6-dienal

(4E)-3,3-dimethylhepta-4,6-dienal (PubChem CID 11116136) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (4E)-3,3-dimethylhepta-4,6-dienal.

Molecular Properties

Compound Name(4E)-3,3-dimethylhepta-4,6-dienal
PubChem CID11116136
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(4E)-3,3-dimethylhepta-4,6-dienal
SMILESC=C/C=C/C(C)(C)CC=O
InChIInChI=1S/C9H14O/c1-4-5-6-9(2,3)7-8-10/h4-6,8H,1,7H2,2-3H3/b6-5+
InChIKeyNZLPSMHWRQSZLF-AATRIKPKSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-2-vinyl-4-hexenal
CID 92018
2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde
CID 11819211
2,2,5-Trimethylhex-4-enal
CID 70467
2,5-Dimethyl-2-(prop-1-enyl)hex-4-enal
CID 6365578
2,2,5,9-Tetramethyldeca-4,8-dienal
CID 103740
2-Allyl-2-ethylhex-3-enal
CID 6365629
1-Methylcyclopent-3-ene-1-carbaldehyde
CID 87664346
5,7-Nonadienal
CID 5283341
4E,6E-undecenal
CID 14250377
2,5-Dimethyl-2-propenyl hex-4-enal
CID 3017374
1-Methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde
CID 10773014
2,2-Dimethyl-4-octenal
CID 557797

Frequently Asked Questions

What is the IUPAC name of (4E)-3,3-dimethylhepta-4,6-dienal?
The IUPAC name of (4E)-3,3-dimethylhepta-4,6-dienal (CID 11116136) is (4E)-3,3-dimethylhepta-4,6-dienal.
What is the SMILES notation for (4E)-3,3-dimethylhepta-4,6-dienal?
The canonical SMILES for (4E)-3,3-dimethylhepta-4,6-dienal is C=C/C=C/C(C)(C)CC=O.
What is the InChIKey of (4E)-3,3-dimethylhepta-4,6-dienal?
The InChIKey is NZLPSMHWRQSZLF-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-9(2,3)7-8-10/h4-6,8H,1,7H2,2-3H3/b6-5+.
What are the key properties of (4E)-3,3-dimethylhepta-4,6-dienal?
(4E)-3,3-dimethylhepta-4,6-dienal has a molecular weight of 138.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3-dimethylhepta-4,6-dienal is sourced from PubChem (CID 11116136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).