(3E,5E)-5-methylhepta-3,5-dienal

C8H12O — CID 23529446

IUPAC(3E,5E)-5-methylhepta-3,5-dienal
SMILESC/C=C(C)/C=C/CC=O
InChIInChI=1S/C8H12O/c1-3-8(2)6-4-5-7-9/h3-4,6-7H,5H2,1-2H3/b6-4+,8-3+
InChIKeyCFKZHQDFTNCXIF-APHNTDFBSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds3

About (3E,5E)-5-methylhepta-3,5-dienal

(3E,5E)-5-methylhepta-3,5-dienal (PubChem CID 23529446) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3E,5E)-5-methylhepta-3,5-dienal.

Molecular Properties

Compound Name(3E,5E)-5-methylhepta-3,5-dienal
PubChem CID23529446
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3E,5E)-5-methylhepta-3,5-dienal
SMILESC/C=C(C)/C=C/CC=O
InChIInChI=1S/C8H12O/c1-3-8(2)6-4-5-7-9/h3-4,6-7H,5H2,1-2H3/b6-4+,8-3+
InChIKeyCFKZHQDFTNCXIF-APHNTDFBSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
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

(Z)-3-Hexenal
CID 643941
alpha-Sinensal
CID 5281534
3-Hexenal
CID 643139
(3Z,6Z)-Nona-3,6-dienal
CID 5352808
Isocitral
CID 6428928
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedial
CID 11109238
3,6-Octadienal, 3,7-dimethyl-, (Z)-
CID 20837773
3,6-Octadienal, 3,7-dimethyl-
CID 108355
Hex-3-enal
CID 23234
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,20,22-tetracosaundecaenal
CID 6506864
Pent-3-enal
CID 5463339
2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial
CID 25201897

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-methylhepta-3,5-dienal?
The IUPAC name of (3E,5E)-5-methylhepta-3,5-dienal (CID 23529446) is (3E,5E)-5-methylhepta-3,5-dienal.
What is the SMILES notation for (3E,5E)-5-methylhepta-3,5-dienal?
The canonical SMILES for (3E,5E)-5-methylhepta-3,5-dienal is C/C=C(C)/C=C/CC=O.
What is the InChIKey of (3E,5E)-5-methylhepta-3,5-dienal?
The InChIKey is CFKZHQDFTNCXIF-APHNTDFBSA-N. The full InChI is InChI=1S/C8H12O/c1-3-8(2)6-4-5-7-9/h3-4,6-7H,5H2,1-2H3/b6-4+,8-3+.
What are the key properties of (3E,5E)-5-methylhepta-3,5-dienal?
(3E,5E)-5-methylhepta-3,5-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-methylhepta-3,5-dienal is sourced from PubChem (CID 23529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).