4-(1-hydroxybut-3-enyl)benzaldehyde

C11H12O2 — CID 86200229

IUPAC4-(1-hydroxybut-3-enyl)benzaldehyde
SMILESC=CCC(O)c1ccc(C=O)cc1
InChIInChI=1S/C11H12O2/c1-2-3-11(13)10-6-4-9(8-12)5-7-10/h2,4-8,11,13H,1,3H2
InChIKeyRUWVFVYFSCPDBM-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.11
Rot. Bonds4

About 4-(1-hydroxybut-3-enyl)benzaldehyde

4-(1-hydroxybut-3-enyl)benzaldehyde (PubChem CID 86200229) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-(1-hydroxybut-3-enyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-hydroxybut-3-enyl)benzaldehyde
PubChem CID86200229
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-(1-hydroxybut-3-enyl)benzaldehyde
SMILESC=CCC(O)c1ccc(C=O)cc1
InChIInChI=1S/C11H12O2/c1-2-3-11(13)10-6-4-9(8-12)5-7-10/h2,4-8,11,13H,1,3H2
InChIKeyRUWVFVYFSCPDBM-UHFFFAOYSA-N
XLogP2.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
CID 162264525
benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
CID 161019757
4-(3-bromo-1-hydroxypropyl)benzaldehyde
CID 141472310
benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160630591
5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
CID 174850169
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889
4-[hydroxy(phenyl)methyl]benzaldehyde
CID 11806006
4-(1-chloroprop-2-enyl)benzaldehyde
CID 141042179
1-(4-ethenylphenyl)propan-1-ol
CID 57179237
S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate
CID 166451515

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybut-3-enyl)benzaldehyde?
The IUPAC name of 4-(1-hydroxybut-3-enyl)benzaldehyde (CID 86200229) is 4-(1-hydroxybut-3-enyl)benzaldehyde.
What is the SMILES notation for 4-(1-hydroxybut-3-enyl)benzaldehyde?
The canonical SMILES for 4-(1-hydroxybut-3-enyl)benzaldehyde is C=CCC(O)c1ccc(C=O)cc1.
What is the InChIKey of 4-(1-hydroxybut-3-enyl)benzaldehyde?
The InChIKey is RUWVFVYFSCPDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-11(13)10-6-4-9(8-12)5-7-10/h2,4-8,11,13H,1,3H2.
What are the key properties of 4-(1-hydroxybut-3-enyl)benzaldehyde?
4-(1-hydroxybut-3-enyl)benzaldehyde has a molecular weight of 176.21 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybut-3-enyl)benzaldehyde is sourced from PubChem (CID 86200229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).