4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid

C12H12O5 — CID 174467591

IUPAC4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
SMILESC=CCOc1cc(C)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H12O5/c1-3-4-17-10-5-7(2)8(11(13)14)6-9(10)12(15)16/h3,5-6H,1,4H2,2H3,(H,13,14)(H,15,16)
InChIKeySFWBEPUAGCFNBD-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.96
Rot. Bonds5

About 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid

4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid (PubChem CID 174467591) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
PubChem CID174467591
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
SMILESC=CCOc1cc(C)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H12O5/c1-3-4-17-10-5-7(2)8(11(13)14)6-9(10)12(15)16/h3,5-6H,1,4H2,2H3,(H,13,14)(H,15,16)
InChIKeySFWBEPUAGCFNBD-UHFFFAOYSA-N
XLogP1.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
ethane;5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoic acid
CID 143874720
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid
CID 58818400
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid (CID 174467591) is 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid is C=CCOc1cc(C)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid?
The InChIKey is SFWBEPUAGCFNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-4-17-10-5-7(2)8(11(13)14)6-9(10)12(15)16/h3,5-6H,1,4H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid?
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174467591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).