(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal

C14H16O — CID 142442632

IUPAC(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal
SMILESC=C/C=C(\C=C1\C=CC=CC1)CCC=O
InChIInChI=1S/C14H16O/c1-2-7-13(10-6-11-15)12-14-8-4-3-5-9-14/h2-5,7-8,11-12H,1,6,9-10H2/b13-7-,14-12-
InChIKeyFLMJJLAXWSIQQR-NQHPWHPZSA-N
MW200.28 g/mol
LogP3.52
Rot. Bonds5

About (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal

(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal (PubChem CID 142442632) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal.

Molecular Properties

Compound Name(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal
PubChem CID142442632
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal
SMILESC=C/C=C(\C=C1\C=CC=CC1)CCC=O
InChIInChI=1S/C14H16O/c1-2-7-13(10-6-11-15)12-14-8-4-3-5-9-14/h2-5,7-8,11-12H,1,6,9-10H2/b13-7-,14-12-
InChIKeyFLMJJLAXWSIQQR-NQHPWHPZSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal?
The IUPAC name of (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal (CID 142442632) is (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal.
What is the SMILES notation for (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal?
The canonical SMILES for (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal is C=C/C=C(\C=C1\C=CC=CC1)CCC=O.
What is the InChIKey of (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal?
The InChIKey is FLMJJLAXWSIQQR-NQHPWHPZSA-N. The full InChI is InChI=1S/C14H16O/c1-2-7-13(10-6-11-15)12-14-8-4-3-5-9-14/h2-5,7-8,11-12H,1,6,9-10H2/b13-7-,14-12-.
What are the key properties of (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal?
(4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal has a molecular weight of 200.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]hepta-4,6-dienal is sourced from PubChem (CID 142442632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).