4-[(3Z)-hexa-3,5-dienyl]benzaldehyde

C13H14O — CID 88908789

IUPAC4-[(3Z)-hexa-3,5-dienyl]benzaldehyde
SMILESC=C/C=C\CCc1ccc(C=O)cc1
InChIInChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h2-4,7-11H,1,5-6H2/b4-3-
InChIKeyIHDWGHJJWOSTBZ-ARJAWSKDSA-N
MW186.25 g/mol
LogP3.17
Rot. Bonds5

About 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde

4-[(3Z)-hexa-3,5-dienyl]benzaldehyde (PubChem CID 88908789) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3Z)-hexa-3,5-dienyl]benzaldehyde
PubChem CID88908789
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name4-[(3Z)-hexa-3,5-dienyl]benzaldehyde
SMILESC=C/C=C\CCc1ccc(C=O)cc1
InChIInChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h2-4,7-11H,1,5-6H2/b4-3-
InChIKeyIHDWGHJJWOSTBZ-ARJAWSKDSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.17
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 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde?
The IUPAC name of 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde (CID 88908789) is 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde.
What is the SMILES notation for 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde?
The canonical SMILES for 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde is C=C/C=C\CCc1ccc(C=O)cc1.
What is the InChIKey of 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde?
The InChIKey is IHDWGHJJWOSTBZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h2-4,7-11H,1,5-6H2/b4-3-.
What are the key properties of 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde?
4-[(3Z)-hexa-3,5-dienyl]benzaldehyde has a molecular weight of 186.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-hexa-3,5-dienyl]benzaldehyde is sourced from PubChem (CID 88908789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).