3-benzylbut-3-en-1-ol

C11H14O — CID 22764430

IUPAC3-benzylbut-3-en-1-ol
SMILESC=C(CCO)Cc1ccccc1
InChIInChI=1S/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyHIXUHCIXEGDVHX-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.17
Rot. Bonds4

About 3-benzylbut-3-en-1-ol

3-benzylbut-3-en-1-ol (PubChem CID 22764430) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-benzylbut-3-en-1-ol.

Molecular Properties

Compound Name3-benzylbut-3-en-1-ol
PubChem CID22764430
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3-benzylbut-3-en-1-ol
SMILESC=C(CCO)Cc1ccccc1
InChIInChI=1S/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyHIXUHCIXEGDVHX-UHFFFAOYSA-N
XLogP2.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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sodium;2-benzylprop-2-enoic acid;hydride
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3-benzyl-5-hydroxypent-2-enoic acid
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2-benzyl-N-methyl-N-prop-2-ynylprop-2-en-1-amine
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1-(2-benzylprop-2-enyl)piperidine
CID 53360886
ethane-1,2-diol;phenylmethanol
CID 69228462
disodium;hydride;phenylmethanol
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trimethyl(3-phenylprop-1-en-2-yl)silane
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Frequently Asked Questions

What is the IUPAC name of 3-benzylbut-3-en-1-ol?
The IUPAC name of 3-benzylbut-3-en-1-ol (CID 22764430) is 3-benzylbut-3-en-1-ol.
What is the SMILES notation for 3-benzylbut-3-en-1-ol?
The canonical SMILES for 3-benzylbut-3-en-1-ol is C=C(CCO)Cc1ccccc1.
What is the InChIKey of 3-benzylbut-3-en-1-ol?
The InChIKey is HIXUHCIXEGDVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,12H,1,7-9H2.
What are the key properties of 3-benzylbut-3-en-1-ol?
3-benzylbut-3-en-1-ol has a molecular weight of 162.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbut-3-en-1-ol is sourced from PubChem (CID 22764430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).