(2E,4Z)-2-ethenylhepta-2,4-dienal

C9H12O — CID 129060259

IUPAC(2E,4Z)-2-ethenylhepta-2,4-dienal
SMILESC=C/C(C=O)=C\C=C/CC
InChIInChI=1S/C9H12O/c1-3-5-6-7-9(4-2)8-10/h4-8H,2-3H2,1H3/b6-5-,9-7+
InChIKeyXCGTZJDXHKILSK-BZWSEGBZSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds4

About (2E,4Z)-2-ethenylhepta-2,4-dienal

(2E,4Z)-2-ethenylhepta-2,4-dienal (PubChem CID 129060259) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (2E,4Z)-2-ethenylhepta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-2-ethenylhepta-2,4-dienal
PubChem CID129060259
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(2E,4Z)-2-ethenylhepta-2,4-dienal
SMILESC=C/C(C=O)=C\C=C/CC
InChIInChI=1S/C9H12O/c1-3-5-6-7-9(4-2)8-10/h4-8H,2-3H2,1H3/b6-5-,9-7+
InChIKeyXCGTZJDXHKILSK-BZWSEGBZSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Orange Oil
CID 62161
(2Z,4E)-Nona-2,4-Dienal
CID 6428555
2,4-Heptadienal
CID 5283321
alpha-Sinensal
CID 5281534
beta-SINENSAL
CID 5281535
2,4-Octadienal, (2E,4E)-
CID 5283329
Nona-2,4-dienal
CID 23203
2-Ethyl-3-propylacrolein
CID 5354264
(E)-2-Methyl-2-pentenal
CID 5319754
2,4-Nonadienal
CID 5283339
2-Methyl-2-pentenal
CID 12177
2,4,6-Nonatrienal, (2E,4E,6E)-
CID 15755823

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenylhepta-2,4-dienal?
The IUPAC name of (2E,4Z)-2-ethenylhepta-2,4-dienal (CID 129060259) is (2E,4Z)-2-ethenylhepta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-2-ethenylhepta-2,4-dienal?
The canonical SMILES for (2E,4Z)-2-ethenylhepta-2,4-dienal is C=C/C(C=O)=C\C=C/CC.
What is the InChIKey of (2E,4Z)-2-ethenylhepta-2,4-dienal?
The InChIKey is XCGTZJDXHKILSK-BZWSEGBZSA-N. The full InChI is InChI=1S/C9H12O/c1-3-5-6-7-9(4-2)8-10/h4-8H,2-3H2,1H3/b6-5-,9-7+.
What are the key properties of (2E,4Z)-2-ethenylhepta-2,4-dienal?
(2E,4Z)-2-ethenylhepta-2,4-dienal has a molecular weight of 136.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenylhepta-2,4-dienal is sourced from PubChem (CID 129060259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).