hexane-1,1,1,2,2,3,3,4-octacarboxylic acid

C14H14O16 — CID 175780179

IUPAChexane-1,1,1,2,2,3,3,4-octacarboxylic acid
SMILESCCC(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C14H14O16/c1-2-3(4(15)16)12(5(17)18,6(19)20)14(10(27)28,11(29)30)13(7(21)22,8(23)24)9(25)26/h3H,2H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLQJMDAVGUFRFDJ-UHFFFAOYSA-N
MW438.25 g/mol
LogP-2.35
Rot. Bonds12

About hexane-1,1,1,2,2,3,3,4-octacarboxylic acid

hexane-1,1,1,2,2,3,3,4-octacarboxylic acid (PubChem CID 175780179) has the molecular formula C14H14O16 and a molecular weight of 438.25 g/mol. Its IUPAC name is hexane-1,1,1,2,2,3,3,4-octacarboxylic acid.

Molecular Properties

Compound Namehexane-1,1,1,2,2,3,3,4-octacarboxylic acid
PubChem CID175780179
Molecular FormulaC14H14O16
Molecular Weight438.25 g/mol
Exact Mass438.03
IUPAC Namehexane-1,1,1,2,2,3,3,4-octacarboxylic acid
SMILESCCC(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C14H14O16/c1-2-3(4(15)16)12(5(17)18,6(19)20)14(10(27)28,11(29)30)13(7(21)22,8(23)24)9(25)26/h3H,2H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLQJMDAVGUFRFDJ-UHFFFAOYSA-N
XLogP-2.35
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.25
LogP ≤ 5-2.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexane-1,1,1,2,2,3,3,4-octacarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
CID 20669294
potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
CID 160908994
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
2-ethyl-3,3-dimethylpentanoic acid;2-ethyl-2,3,3-trimethylpentanoic acid
CID 158949436
2-cyano-3-ethyl-2-propylbutanedioic acid
CID 151105351
3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
CID 87745936
3-cyano-2-ethyl-3-hydroxybutanoic acid
CID 174847325
3-ethyl-2,2-dimethyl-4-oxopentanoic acid
CID 174469035
2,3-diethyl-4-oxopentanoic acid
CID 20649735
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381

Frequently Asked Questions

What is the IUPAC name of hexane-1,1,1,2,2,3,3,4-octacarboxylic acid?
The IUPAC name of hexane-1,1,1,2,2,3,3,4-octacarboxylic acid (CID 175780179) is hexane-1,1,1,2,2,3,3,4-octacarboxylic acid.
What is the SMILES notation for hexane-1,1,1,2,2,3,3,4-octacarboxylic acid?
The canonical SMILES for hexane-1,1,1,2,2,3,3,4-octacarboxylic acid is CCC(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of hexane-1,1,1,2,2,3,3,4-octacarboxylic acid?
The InChIKey is LQJMDAVGUFRFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O16/c1-2-3(4(15)16)12(5(17)18,6(19)20)14(10(27)28,11(29)30)13(7(21)22,8(23)24)9(25)26/h3H,2H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of hexane-1,1,1,2,2,3,3,4-octacarboxylic acid?
hexane-1,1,1,2,2,3,3,4-octacarboxylic acid has a molecular weight of 438.25 g/mol, XLogP of -2.35, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1,1,2,2,3,3,4-octacarboxylic acid is sourced from PubChem (CID 175780179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).