[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate

C13H16O3 — CID 177451018

IUPAC[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate
SMILESCC(=O)OC/C(=C/CO)c1ccc(C)cc1
InChIInChI=1S/C13H16O3/c1-10-3-5-12(6-4-10)13(7-8-14)9-16-11(2)15/h3-7,14H,8-9H2,1-2H3/b13-7-
InChIKeyANUCVPUNEFKWBB-QPEQYQDCSA-N
MW220.27 g/mol
LogP1.93
Rot. Bonds4

About [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate

[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate (PubChem CID 177451018) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate
PubChem CID177451018
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate
SMILESCC(=O)OC/C(=C/CO)c1ccc(C)cc1
InChIInChI=1S/C13H16O3/c1-10-3-5-12(6-4-10)13(7-8-14)9-16-11(2)15/h3-7,14H,8-9H2,1-2H3/b13-7-
InChIKeyANUCVPUNEFKWBB-QPEQYQDCSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-4-acetyloxy-3-(4-methylphenyl)but-2-enyl] acetate
CID 177462506
[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate
CID 11255538
ethyl 5-(4-methylphenyl)hex-4-enoate
CID 67331298
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
ethyl acetate;4-methylaniline
CID 159639684
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
ethane;4-methylbenzohydrazide
CID 143952809
(4-methylphenyl)selanylmethyl acetate
CID 139264970
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
CID 138969948
[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate
CID 174059188
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
methyl formate;(4-methylphenyl)methyl acetate
CID 143607807

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate?
The IUPAC name of [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate (CID 177451018) is [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate.
What is the SMILES notation for [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate?
The canonical SMILES for [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate is CC(=O)OC/C(=C/CO)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate?
The InChIKey is ANUCVPUNEFKWBB-QPEQYQDCSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-3-5-12(6-4-10)13(7-8-14)9-16-11(2)15/h3-7,14H,8-9H2,1-2H3/b13-7-.
What are the key properties of [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate?
[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate has a molecular weight of 220.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate is sourced from PubChem (CID 177451018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).