(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid

C11H12O3 — CID 42638699

IUPAC(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
SMILESCOc1cc(C)ccc1/C=C/[13C](=O)O
InChIInChI=1S/C11H12O3/c1-8-3-4-9(5-6-11(12)13)10(7-8)14-2/h3-7H,1-2H3,(H,12,13)/b6-5+/i11+1
InChIKeyLCNUVOCDAGKXTH-ZVIVHHKBSA-N
MW193.21 g/mol
LogP2.10
Rot. Bonds3

About (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid

(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid (PubChem CID 42638699) has the molecular formula C11H12O3 and a molecular weight of 193.21 g/mol. Its IUPAC name is (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
PubChem CID42638699
Molecular FormulaC11H12O3
Molecular Weight193.21 g/mol
Exact Mass193.08
IUPAC Name(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
SMILESCOc1cc(C)ccc1/C=C/[13C](=O)O
InChIInChI=1S/C11H12O3/c1-8-3-4-9(5-6-11(12)13)10(7-8)14-2/h3-7H,1-2H3,(H,12,13)/b6-5+/i11+1
InChIKeyLCNUVOCDAGKXTH-ZVIVHHKBSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 70451593
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid (CID 42638699) is (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid is COc1cc(C)ccc1/C=C/[13C](=O)O.
What is the InChIKey of (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid?
The InChIKey is LCNUVOCDAGKXTH-ZVIVHHKBSA-N. The full InChI is InChI=1S/C11H12O3/c1-8-3-4-9(5-6-11(12)13)10(7-8)14-2/h3-7H,1-2H3,(H,12,13)/b6-5+/i11+1.
What are the key properties of (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid?
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid has a molecular weight of 193.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid is sourced from PubChem (CID 42638699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).