3-phenylbut-1-enyl acetate

C12H14O2 — CID 154165575

IUPAC3-phenylbut-1-enyl acetate
SMILESCC(=O)OC=CC(C)c1ccccc1
InChIInChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyOOXTUZYASRPMLY-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds3

About 3-phenylbut-1-enyl acetate

3-phenylbut-1-enyl acetate (PubChem CID 154165575) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-phenylbut-1-enyl acetate.

Molecular Properties

Compound Name3-phenylbut-1-enyl acetate
PubChem CID154165575
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-phenylbut-1-enyl acetate
SMILESCC(=O)OC=CC(C)c1ccccc1
InChIInChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyOOXTUZYASRPMLY-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol
CID 135045876
[(Z)-4-methoxybut-3-en-2-yl]benzene
CID 10558945
[(Z,3S,4R)-4-hydroxy-3-(4-methoxyphenyl)-4-phenylbut-1-enyl] acetate
CID 132500061
[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate
CID 132500055
ethenyl acetate;1-phenylethanol
CID 170349745
[3-(3-phenylbut-1-enyl)phenyl] acetate
CID 162347764
benzyl [(E)-3-(3-propan-2-ylphenyl)but-1-enyl] carbonate
CID 15389240
[(Z)-pent-3-en-2-yl]benzene
CID 12697650
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-bromo-5-phenylhex-3-en-2-one
CID 164769432
(E)-3-phenylbut-1-en-1-amine
CID 22024726
ethyl 5-phenylhex-3-enoate
CID 71407022

Frequently Asked Questions

What is the IUPAC name of 3-phenylbut-1-enyl acetate?
The IUPAC name of 3-phenylbut-1-enyl acetate (CID 154165575) is 3-phenylbut-1-enyl acetate.
What is the SMILES notation for 3-phenylbut-1-enyl acetate?
The canonical SMILES for 3-phenylbut-1-enyl acetate is CC(=O)OC=CC(C)c1ccccc1.
What is the InChIKey of 3-phenylbut-1-enyl acetate?
The InChIKey is OOXTUZYASRPMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of 3-phenylbut-1-enyl acetate?
3-phenylbut-1-enyl acetate has a molecular weight of 190.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbut-1-enyl acetate is sourced from PubChem (CID 154165575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).