7-methyloct-1-ene-3,3,4-tricarboxylic acid

C12H18O6 — CID 57248736

IUPAC7-methyloct-1-ene-3,3,4-tricarboxylic acid
SMILESC=CCC(C(=O)O)(C(=O)O)C(CC(C)C)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-5-12(10(15)16,11(17)18)8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXADSWCYAPYZBTN-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.47
Rot. Bonds8

About 7-methyloct-1-ene-3,3,4-tricarboxylic acid

7-methyloct-1-ene-3,3,4-tricarboxylic acid (PubChem CID 57248736) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 7-methyloct-1-ene-3,3,4-tricarboxylic acid.

Molecular Properties

Compound Name7-methyloct-1-ene-3,3,4-tricarboxylic acid
PubChem CID57248736
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name7-methyloct-1-ene-3,3,4-tricarboxylic acid
SMILESC=CCC(C(=O)O)(C(=O)O)C(CC(C)C)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-5-12(10(15)16,11(17)18)8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXADSWCYAPYZBTN-UHFFFAOYSA-N
XLogP1.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyloct-1-ene-3,3,4-tricarboxylic acid?
The IUPAC name of 7-methyloct-1-ene-3,3,4-tricarboxylic acid (CID 57248736) is 7-methyloct-1-ene-3,3,4-tricarboxylic acid.
What is the SMILES notation for 7-methyloct-1-ene-3,3,4-tricarboxylic acid?
The canonical SMILES for 7-methyloct-1-ene-3,3,4-tricarboxylic acid is C=CCC(C(=O)O)(C(=O)O)C(CC(C)C)C(=O)O.
What is the InChIKey of 7-methyloct-1-ene-3,3,4-tricarboxylic acid?
The InChIKey is XADSWCYAPYZBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-5-12(10(15)16,11(17)18)8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 7-methyloct-1-ene-3,3,4-tricarboxylic acid?
7-methyloct-1-ene-3,3,4-tricarboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-1-ene-3,3,4-tricarboxylic acid is sourced from PubChem (CID 57248736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).