1-(4-methylphenyl)buta-2,3-dienyl acetate

C13H14O2 — CID 102219271

IUPAC1-(4-methylphenyl)buta-2,3-dienyl acetate
SMILESC=C=CC(OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O2/c1-4-5-13(15-11(3)14)12-8-6-10(2)7-9-12/h5-9,13H,1H2,2-3H3
InChIKeyVQBFBZRFNQALNY-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.94
Rot. Bonds3

About 1-(4-methylphenyl)buta-2,3-dienyl acetate

1-(4-methylphenyl)buta-2,3-dienyl acetate (PubChem CID 102219271) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)buta-2,3-dienyl acetate.

Molecular Properties

Compound Name1-(4-methylphenyl)buta-2,3-dienyl acetate
PubChem CID102219271
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(4-methylphenyl)buta-2,3-dienyl acetate
SMILESC=C=CC(OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O2/c1-4-5-13(15-11(3)14)12-8-6-10(2)7-9-12/h5-9,13H,1H2,2-3H3
InChIKeyVQBFBZRFNQALNY-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
1-(4-propan-2-ylphenyl)prop-2-enyl acetate
CID 169084542
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
1-(4-methylphenyl)buta-2,3-dien-1-one
CID 15525531
[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate
CID 175056594
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
1-(4-methylphenyl)prop-2-enyl N-propylcarbamate
CID 102142653
[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate
CID 135040420
[2-[1-acetyloxy-3-(4-methylphenyl)prop-2-enyl]phenyl] acetate
CID 123697769
1-[4-(N-(4-formylphenyl)-4-methylanilino)phenyl]ethyl acetate
CID 89169486
(4-methylphenyl)silyl buta-2,3-dienoate
CID 123785549

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)buta-2,3-dienyl acetate?
The IUPAC name of 1-(4-methylphenyl)buta-2,3-dienyl acetate (CID 102219271) is 1-(4-methylphenyl)buta-2,3-dienyl acetate.
What is the SMILES notation for 1-(4-methylphenyl)buta-2,3-dienyl acetate?
The canonical SMILES for 1-(4-methylphenyl)buta-2,3-dienyl acetate is C=C=CC(OC(C)=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)buta-2,3-dienyl acetate?
The InChIKey is VQBFBZRFNQALNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-4-5-13(15-11(3)14)12-8-6-10(2)7-9-12/h5-9,13H,1H2,2-3H3.
What are the key properties of 1-(4-methylphenyl)buta-2,3-dienyl acetate?
1-(4-methylphenyl)buta-2,3-dienyl acetate has a molecular weight of 202.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)buta-2,3-dienyl acetate is sourced from PubChem (CID 102219271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).