3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid

C13H16O3 — CID 77011388

IUPAC3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C13H16O3/c1-3-8-16-12-6-4-10(2)9-11(12)5-7-13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyXWPSQNBRRNFYKY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.88
Rot. Bonds5

About 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid

3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid (PubChem CID 77011388) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
PubChem CID77011388
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C13H16O3/c1-3-8-16-12-6-4-10(2)9-11(12)5-7-13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyXWPSQNBRRNFYKY-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.88
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

3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid (CID 77011388) is 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid is CCCOc1ccc(C)cc1C=CC(=O)O.
What is the InChIKey of 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid?
The InChIKey is XWPSQNBRRNFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-8-16-12-6-4-10(2)9-11(12)5-7-13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid?
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 77011388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).