4-phenylbut-3-enyl formate

C11H12O2 — CID 91350820

IUPAC4-phenylbut-3-enyl formate
SMILESO=COCCC=Cc1ccccc1
InChIInChI=1S/C11H12O2/c12-10-13-9-5-4-8-11-6-2-1-3-7-11/h1-4,6-8,10H,5,9H2
InChIKeyDLJKLIBGOUBUPI-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.26
Rot. Bonds5

About 4-phenylbut-3-enyl formate

4-phenylbut-3-enyl formate (PubChem CID 91350820) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-phenylbut-3-enyl formate.

Molecular Properties

Compound Name4-phenylbut-3-enyl formate
PubChem CID91350820
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name4-phenylbut-3-enyl formate
SMILESO=COCCC=Cc1ccccc1
InChIInChI=1S/C11H12O2/c12-10-13-9-5-4-8-11-6-2-1-3-7-11/h1-4,6-8,10H,5,9H2
InChIKeyDLJKLIBGOUBUPI-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-phenylhex-5-enyl formate
CID 91069626
(E)-5-phenylpent-4-enal
CID 11105652
[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
CID 173173566
6-(4-chlorophenyl)hex-5-enyl formate
CID 91353825
[(E)-3-(4-phenylphenyl)prop-2-enyl] formate
CID 140827492
2-(4-phenylbut-3-enoxy)ethylbenzene
CID 175183681
5-phenoxypent-1-enylbenzene
CID 173201484
2-[(Z)-hex-3-enoxy]ethenylbenzene
CID 155674734
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
(E)-5-phenylpent-4-enoic acid
CID 5370650
5-ethoxypent-1-enylbenzene
CID 54285670
6-phenylhex-5-enoxysilane
CID 123359434

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-3-enyl formate?
The IUPAC name of 4-phenylbut-3-enyl formate (CID 91350820) is 4-phenylbut-3-enyl formate.
What is the SMILES notation for 4-phenylbut-3-enyl formate?
The canonical SMILES for 4-phenylbut-3-enyl formate is O=COCCC=Cc1ccccc1.
What is the InChIKey of 4-phenylbut-3-enyl formate?
The InChIKey is DLJKLIBGOUBUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-10-13-9-5-4-8-11-6-2-1-3-7-11/h1-4,6-8,10H,5,9H2.
What are the key properties of 4-phenylbut-3-enyl formate?
4-phenylbut-3-enyl formate has a molecular weight of 176.22 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-3-enyl formate is sourced from PubChem (CID 91350820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).