2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial

C13H16O2 — CID 142006817

IUPAC2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial
SMILESC/C=C\C(\C=C\C=C(C=O)C=O)=C/CC
InChIInChI=1S/C13H16O2/c1-3-6-12(7-4-2)8-5-9-13(10-14)11-15/h3,5-11H,4H2,1-2H3/b6-3-,8-5+,12-7+
InChIKeyXXBVJLWRPDBAPA-GFWJICAESA-N
MW204.27 g/mol
LogP2.78
Rot. Bonds6

About 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial

2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial (PubChem CID 142006817) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial.

Molecular Properties

Compound Name2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial
PubChem CID142006817
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial
SMILESC/C=C\C(\C=C\C=C(C=O)C=O)=C/CC
InChIInChI=1S/C13H16O2/c1-3-6-12(7-4-2)8-5-9-13(10-14)11-15/h3,5-11H,4H2,1-2H3/b6-3-,8-5+,12-7+
InChIKeyXXBVJLWRPDBAPA-GFWJICAESA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienamide
CID 89285655
(2Z,6E,8E,10E)-4,8-bis[(Z)-prop-1-enyl]dodeca-2,4,6,8,10-pentaene
CID 145128728
(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
CID 88935089
methanol;(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142143144
4-propylidenehepta-2,5-dienedioic acid
CID 91543446
(2E,4Z)-2-ethenylhepta-2,4-dienal
CID 129060259
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] formate
CID 143198553
methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142138800
(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7,11-pentaenyl]icosa-2,4,6,8,10,12,14,18-octaenal
CID 151526164
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial?
The IUPAC name of 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial (CID 142006817) is 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial.
What is the SMILES notation for 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial?
The canonical SMILES for 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial is C/C=C\C(\C=C\C=C(C=O)C=O)=C/CC.
What is the InChIKey of 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial?
The InChIKey is XXBVJLWRPDBAPA-GFWJICAESA-N. The full InChI is InChI=1S/C13H16O2/c1-3-6-12(7-4-2)8-5-9-13(10-14)11-15/h3,5-11H,4H2,1-2H3/b6-3-,8-5+,12-7+.
What are the key properties of 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial?
2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial has a molecular weight of 204.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienylidene]propanedial is sourced from PubChem (CID 142006817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).