heptane-1,2,7-tricarboxylic acid

C10H16O6 — CID 86256210

IUPACheptane-1,2,7-tricarboxylic acid
SMILESO=C(O)CCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O6/c11-8(12)5-3-1-2-4-7(10(15)16)6-9(13)14/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyWRDTVZOWXHNOCZ-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.20
Rot. Bonds9

About heptane-1,2,7-tricarboxylic acid

heptane-1,2,7-tricarboxylic acid (PubChem CID 86256210) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is heptane-1,2,7-tricarboxylic acid.

Molecular Properties

Compound Nameheptane-1,2,7-tricarboxylic acid
PubChem CID86256210
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameheptane-1,2,7-tricarboxylic acid
SMILESO=C(O)CCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O6/c11-8(12)5-3-1-2-4-7(10(15)16)6-9(13)14/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyWRDTVZOWXHNOCZ-UHFFFAOYSA-N
XLogP1.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecane-1,2,17-tricarboxylic acid
CID 174547232
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-ethylhexadecanedioic acid
CID 88785674
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570

Frequently Asked Questions

What is the IUPAC name of heptane-1,2,7-tricarboxylic acid?
The IUPAC name of heptane-1,2,7-tricarboxylic acid (CID 86256210) is heptane-1,2,7-tricarboxylic acid.
What is the SMILES notation for heptane-1,2,7-tricarboxylic acid?
The canonical SMILES for heptane-1,2,7-tricarboxylic acid is O=C(O)CCCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of heptane-1,2,7-tricarboxylic acid?
The InChIKey is WRDTVZOWXHNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c11-8(12)5-3-1-2-4-7(10(15)16)6-9(13)14/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of heptane-1,2,7-tricarboxylic acid?
heptane-1,2,7-tricarboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2,7-tricarboxylic acid is sourced from PubChem (CID 86256210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).