4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid

C14H12O8 — CID 150180405

IUPAC4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid
SMILESC=CC(=O)Oc1c(C)c(C)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H12O8/c1-4-7(15)22-11-6(3)5(2)8(12(16)17)9(13(18)19)10(11)14(20)21/h4H,1H2,2-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyFLHMTDSKTLWACQ-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.49
Rot. Bonds5

About 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid

4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid (PubChem CID 150180405) has the molecular formula C14H12O8 and a molecular weight of 308.24 g/mol. Its IUPAC name is 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid
PubChem CID150180405
Molecular FormulaC14H12O8
Molecular Weight308.24 g/mol
Exact Mass308.05
IUPAC Name4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid
SMILESC=CC(=O)Oc1c(C)c(C)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H12O8/c1-4-7(15)22-11-6(3)5(2)8(12(16)17)9(13(18)19)10(11)14(20)21/h4H,1H2,2-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyFLHMTDSKTLWACQ-UHFFFAOYSA-N
XLogP1.49
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid (CID 150180405) is 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid is C=CC(=O)Oc1c(C)c(C)c(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid?
The InChIKey is FLHMTDSKTLWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O8/c1-4-7(15)22-11-6(3)5(2)8(12(16)17)9(13(18)19)10(11)14(20)21/h4H,1H2,2-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid?
4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid has a molecular weight of 308.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 150180405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).