4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid

C12H12O5 — CID 174180016

IUPAC4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid
SMILESC=CCOC(=O)Oc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O5/c1-3-6-16-12(15)17-10-7-9(11(13)14)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyHFMQAZKVICESCX-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.39
Rot. Bonds4

About 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid

4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid (PubChem CID 174180016) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid
PubChem CID174180016
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid
SMILESC=CCOC(=O)Oc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O5/c1-3-6-16-12(15)17-10-7-9(11(13)14)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyHFMQAZKVICESCX-UHFFFAOYSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
CID 174180007
3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 141296791
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
2-methyl-4-prop-2-enoxyquinoline-6-carboxylic acid
CID 102536835

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid?
The IUPAC name of 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid (CID 174180016) is 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid is C=CCOC(=O)Oc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid?
The InChIKey is HFMQAZKVICESCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-6-16-12(15)17-10-7-9(11(13)14)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,13,14).
What are the key properties of 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid?
4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-enoxycarbonyloxybenzoic acid is sourced from PubChem (CID 174180016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).