heptadecane-1,2,17-tricarboxylic acid

C20H36O6 — CID 174547232

IUPACheptadecane-1,2,17-tricarboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O6/c21-18(22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20(25)26)16-19(23)24/h17H,1-16H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyHZVTZKBMDALJNQ-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.10
Rot. Bonds19

About heptadecane-1,2,17-tricarboxylic acid

heptadecane-1,2,17-tricarboxylic acid (PubChem CID 174547232) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is heptadecane-1,2,17-tricarboxylic acid.

Molecular Properties

Compound Nameheptadecane-1,2,17-tricarboxylic acid
PubChem CID174547232
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Nameheptadecane-1,2,17-tricarboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O6/c21-18(22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20(25)26)16-19(23)24/h17H,1-16H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyHZVTZKBMDALJNQ-UHFFFAOYSA-N
XLogP5.10
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.10
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

heptane-1,2,7-tricarboxylic acid
CID 86256210
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
henicosane-1,11,21-tricarboxylic acid
CID 12632759
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-ethylhexadecanedioic acid
CID 88785674
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
CID 87764035
CID 87764035
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 heptadecane-1,2,17-tricarboxylic acid?
The IUPAC name of heptadecane-1,2,17-tricarboxylic acid (CID 174547232) is heptadecane-1,2,17-tricarboxylic acid.
What is the SMILES notation for heptadecane-1,2,17-tricarboxylic acid?
The canonical SMILES for heptadecane-1,2,17-tricarboxylic acid is O=C(O)CCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of heptadecane-1,2,17-tricarboxylic acid?
The InChIKey is HZVTZKBMDALJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c21-18(22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20(25)26)16-19(23)24/h17H,1-16H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of heptadecane-1,2,17-tricarboxylic acid?
heptadecane-1,2,17-tricarboxylic acid has a molecular weight of 372.50 g/mol, XLogP of 5.10, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane-1,2,17-tricarboxylic acid is sourced from PubChem (CID 174547232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).