phenyl 2-methylpenta-2,3-dienoate

C12H12O2 — CID 175306747

IUPACphenyl 2-methylpenta-2,3-dienoate
SMILESCC=C=C(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H12O2/c1-3-7-10(2)12(13)14-11-8-5-4-6-9-11/h3-6,8-9H,1-2H3
InChIKeyJMTHNWKRSHOXIN-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.71
Rot. Bonds2

About phenyl 2-methylpenta-2,3-dienoate

phenyl 2-methylpenta-2,3-dienoate (PubChem CID 175306747) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is phenyl 2-methylpenta-2,3-dienoate.

Molecular Properties

Compound Namephenyl 2-methylpenta-2,3-dienoate
PubChem CID175306747
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namephenyl 2-methylpenta-2,3-dienoate
SMILESCC=C=C(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H12O2/c1-3-7-10(2)12(13)14-11-8-5-4-6-9-11/h3-6,8-9H,1-2H3
InChIKeyJMTHNWKRSHOXIN-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl oxalate;ethane
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phenyl 2,3-dioxobutanoate
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phenoxycarbonyl 2-methylbut-2-enoate
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2-O-chloro 1-O-phenyl oxalate
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phenyl N-ethylidenecarbamate
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2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
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[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
phenyl acetate;hydroiodide
CID 172788123
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
[(E)-but-2-en-2-yl] phenyl carbonate
CID 121217638
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methylpenta-2,3-dienoate?
The IUPAC name of phenyl 2-methylpenta-2,3-dienoate (CID 175306747) is phenyl 2-methylpenta-2,3-dienoate.
What is the SMILES notation for phenyl 2-methylpenta-2,3-dienoate?
The canonical SMILES for phenyl 2-methylpenta-2,3-dienoate is CC=C=C(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methylpenta-2,3-dienoate?
The InChIKey is JMTHNWKRSHOXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-7-10(2)12(13)14-11-8-5-4-6-9-11/h3-6,8-9H,1-2H3.
What are the key properties of phenyl 2-methylpenta-2,3-dienoate?
phenyl 2-methylpenta-2,3-dienoate has a molecular weight of 188.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methylpenta-2,3-dienoate is sourced from PubChem (CID 175306747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).