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

C10H16O — CID 131248754

IUPAC(4E)-3,3,6-trimethylhepta-4,6-dienal
SMILESC=C(C)/C=C/C(C)(C)CC=O
InChIInChI=1S/C10H16O/c1-9(2)5-6-10(3,4)7-8-11/h5-6,8H,1,7H2,2-4H3/b6-5+
InChIKeyHMIDUZKEECLLOQ-AATRIKPKSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds4

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

(4E)-3,3,6-trimethylhepta-4,6-dienal (PubChem CID 131248754) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (4E)-3,3,6-trimethylhepta-4,6-dienal.

Molecular Properties

Compound Name(4E)-3,3,6-trimethylhepta-4,6-dienal
PubChem CID131248754
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(4E)-3,3,6-trimethylhepta-4,6-dienal
SMILESC=C(C)/C=C/C(C)(C)CC=O
InChIInChI=1S/C10H16O/c1-9(2)5-6-10(3,4)7-8-11/h5-6,8H,1,7H2,2-4H3/b6-5+
InChIKeyHMIDUZKEECLLOQ-AATRIKPKSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.73
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

3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene
CID 159791134
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
(6E)-5,5,8-trimethylnona-6,8-dienoyl chloride
CID 23241830
(3E)-2,5-dimethylhexa-3,5-dien-2-ol
CID 12625790
9-chloro-3,3,7-trimethylnona-4,7-dienal
CID 71320784
(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol
CID 14893880
(4E,8E)-4,7,7-trimethyl-10-oxododeca-4,8-dienal
CID 101253131
2,5-dimethyl-5-propylocta-1,3,7-triene
CID 123969278
2,5,5,9-tetramethyl-6-oxodeca-2,7,9-trienal
CID 71408786
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
(3E)-5,5,5-trifluoro-2-methylpenta-1,3-diene
CID 102247567
2-methyl(113C)prop-2-enal
CID 71749931

Frequently Asked Questions

What is the IUPAC name of (4E)-3,3,6-trimethylhepta-4,6-dienal?
The IUPAC name of (4E)-3,3,6-trimethylhepta-4,6-dienal (CID 131248754) is (4E)-3,3,6-trimethylhepta-4,6-dienal.
What is the SMILES notation for (4E)-3,3,6-trimethylhepta-4,6-dienal?
The canonical SMILES for (4E)-3,3,6-trimethylhepta-4,6-dienal is C=C(C)/C=C/C(C)(C)CC=O.
What is the InChIKey of (4E)-3,3,6-trimethylhepta-4,6-dienal?
The InChIKey is HMIDUZKEECLLOQ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)5-6-10(3,4)7-8-11/h5-6,8H,1,7H2,2-4H3/b6-5+.
What are the key properties of (4E)-3,3,6-trimethylhepta-4,6-dienal?
(4E)-3,3,6-trimethylhepta-4,6-dienal has a molecular weight of 152.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3,6-trimethylhepta-4,6-dienal is sourced from PubChem (CID 131248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).