(2-methylidene-1-phenylbut-3-enyl) acetate

C13H14O2 — CID 10774469

IUPAC(2-methylidene-1-phenylbut-3-enyl) acetate
SMILESC=CC(=C)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-4-10(2)13(15-11(3)14)12-8-6-5-7-9-12/h4-9,13H,1-2H2,3H3
InChIKeyRTZLBQNOXUNAOP-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.03
Rot. Bonds4

About (2-methylidene-1-phenylbut-3-enyl) acetate

(2-methylidene-1-phenylbut-3-enyl) acetate (PubChem CID 10774469) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2-methylidene-1-phenylbut-3-enyl) acetate.

Molecular Properties

Compound Name(2-methylidene-1-phenylbut-3-enyl) acetate
PubChem CID10774469
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2-methylidene-1-phenylbut-3-enyl) acetate
SMILESC=CC(=C)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-4-10(2)13(15-11(3)14)12-8-6-5-7-9-12/h4-9,13H,1-2H2,3H3
InChIKeyRTZLBQNOXUNAOP-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
CID 101250682
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
(3,6-dimethylidene-5-phenylocta-1,7-dien-4-yl)benzene
CID 144915065
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[2-(2-bromophenyl)-2-oxo-1-phenylethyl] acetate
CID 67347861

Frequently Asked Questions

What is the IUPAC name of (2-methylidene-1-phenylbut-3-enyl) acetate?
The IUPAC name of (2-methylidene-1-phenylbut-3-enyl) acetate (CID 10774469) is (2-methylidene-1-phenylbut-3-enyl) acetate.
What is the SMILES notation for (2-methylidene-1-phenylbut-3-enyl) acetate?
The canonical SMILES for (2-methylidene-1-phenylbut-3-enyl) acetate is C=CC(=C)C(OC(C)=O)c1ccccc1.
What is the InChIKey of (2-methylidene-1-phenylbut-3-enyl) acetate?
The InChIKey is RTZLBQNOXUNAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-4-10(2)13(15-11(3)14)12-8-6-5-7-9-12/h4-9,13H,1-2H2,3H3.
What are the key properties of (2-methylidene-1-phenylbut-3-enyl) acetate?
(2-methylidene-1-phenylbut-3-enyl) acetate has a molecular weight of 202.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-1-phenylbut-3-enyl) acetate is sourced from PubChem (CID 10774469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).