3-[(1Z)-buta-1,3-dienyl]benzaldehyde

C11H10O — CID 45083985

IUPAC3-[(1Z)-buta-1,3-dienyl]benzaldehyde
SMILESC=C/C=C\c1cccc(C=O)c1
InChIInChI=1S/C11H10O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h2-9H,1H2/b5-3-
InChIKeySBYMTSUZXZRCHG-HYXAFXHYSA-N
MW158.20 g/mol
LogP2.70
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]benzaldehyde

3-[(1Z)-buta-1,3-dienyl]benzaldehyde (PubChem CID 45083985) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]benzaldehyde.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]benzaldehyde
PubChem CID45083985
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name3-[(1Z)-buta-1,3-dienyl]benzaldehyde
SMILESC=C/C=C\c1cccc(C=O)c1
InChIInChI=1S/C11H10O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h2-9H,1H2/b5-3-
InChIKeySBYMTSUZXZRCHG-HYXAFXHYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.70
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

1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
6-buta-1,3-dienyl-9H-carbazole-3-carbaldehyde
CID 57130109
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzaldehyde
CID 59310574
3-(3-bromoprop-1-enyl)benzaldehyde
CID 169475107
1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
CID 173472577
3-[(E)-2-diphenylphosphorylethenyl]benzaldehyde
CID 146161801
3-(2-nitroethenyl)benzaldehyde
CID 173163142

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]benzaldehyde?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]benzaldehyde (CID 45083985) is 3-[(1Z)-buta-1,3-dienyl]benzaldehyde.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]benzaldehyde?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]benzaldehyde is C=C/C=C\c1cccc(C=O)c1.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]benzaldehyde?
The InChIKey is SBYMTSUZXZRCHG-HYXAFXHYSA-N. The full InChI is InChI=1S/C11H10O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h2-9H,1H2/b5-3-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]benzaldehyde?
3-[(1Z)-buta-1,3-dienyl]benzaldehyde has a molecular weight of 158.20 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]benzaldehyde is sourced from PubChem (CID 45083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).