(E)-3-(2,5-dimethylphenyl)prop-2-enoate

C11H11O2- — CID 7019631

IUPAC(E)-3-(2,5-dimethylphenyl)prop-2-enoate
SMILESCc1ccc(C)c(/C=C/C(=O)[O-])c1
InChIInChI=1S/C11H12O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/p-1/b6-5+
InChIKeyFAIBVLSPNAHVSQ-AATRIKPKSA-M
MW175.21 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-(2,5-dimethylphenyl)prop-2-enoate

(E)-3-(2,5-dimethylphenyl)prop-2-enoate (PubChem CID 7019631) has the molecular formula C11H11O2- and a molecular weight of 175.21 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)prop-2-enoate
PubChem CID7019631
Molecular FormulaC11H11O2-
Molecular Weight175.21 g/mol
Exact Mass175.08
IUPAC Name(E)-3-(2,5-dimethylphenyl)prop-2-enoate
SMILESCc1ccc(C)c(/C=C/C(=O)[O-])c1
InChIInChI=1S/C11H12O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/p-1/b6-5+
InChIKeyFAIBVLSPNAHVSQ-AATRIKPKSA-M
XLogP1.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
CID 23157274
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
(E)-1-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7945631
2-[2-[4-[2-(2,5-dimethylphenyl)ethenyl]phenyl]ethenyl]-1,4-dimethylbenzene
CID 71374373
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
(Z)-2-(2,5-dimethylphenyl)ethenethiol;ethane
CID 143503562

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)prop-2-enoate (CID 7019631) is (E)-3-(2,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)prop-2-enoate is Cc1ccc(C)c(/C=C/C(=O)[O-])c1.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)prop-2-enoate?
The InChIKey is FAIBVLSPNAHVSQ-AATRIKPKSA-M. The full InChI is InChI=1S/C11H12O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/p-1/b6-5+.
What are the key properties of (E)-3-(2,5-dimethylphenyl)prop-2-enoate?
(E)-3-(2,5-dimethylphenyl)prop-2-enoate has a molecular weight of 175.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 7019631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).