1-methylhept-4-ene-1,2,5-tricarboxylic acid

C11H16O6 — CID 154143775

IUPAC1-methylhept-4-ene-1,2,5-tricarboxylic acid
SMILESCCC(=CCC(C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-7(10(14)15)4-5-8(11(16)17)6(2)9(12)13/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyDPVWSHUBJDRMTM-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.22
Rot. Bonds7

About 1-methylhept-4-ene-1,2,5-tricarboxylic acid

1-methylhept-4-ene-1,2,5-tricarboxylic acid (PubChem CID 154143775) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-methylhept-4-ene-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name1-methylhept-4-ene-1,2,5-tricarboxylic acid
PubChem CID154143775
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-methylhept-4-ene-1,2,5-tricarboxylic acid
SMILESCCC(=CCC(C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-7(10(14)15)4-5-8(11(16)17)6(2)9(12)13/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyDPVWSHUBJDRMTM-UHFFFAOYSA-N
XLogP1.22
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylhept-4-ene-1,2,5-tricarboxylic acid?
The IUPAC name of 1-methylhept-4-ene-1,2,5-tricarboxylic acid (CID 154143775) is 1-methylhept-4-ene-1,2,5-tricarboxylic acid.
What is the SMILES notation for 1-methylhept-4-ene-1,2,5-tricarboxylic acid?
The canonical SMILES for 1-methylhept-4-ene-1,2,5-tricarboxylic acid is CCC(=CCC(C(=O)O)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 1-methylhept-4-ene-1,2,5-tricarboxylic acid?
The InChIKey is DPVWSHUBJDRMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-7(10(14)15)4-5-8(11(16)17)6(2)9(12)13/h4,6,8H,3,5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 1-methylhept-4-ene-1,2,5-tricarboxylic acid?
1-methylhept-4-ene-1,2,5-tricarboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylhept-4-ene-1,2,5-tricarboxylic acid is sourced from PubChem (CID 154143775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).