12-hydroxyheptadecane-1,1,1-tricarboxylic acid

C20H36O7 — CID 57104312

IUPAC12-hydroxyheptadecane-1,1,1-tricarboxylic acid
SMILESCCCCCC(O)CCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C20H36O7/c1-2-3-10-13-16(21)14-11-8-6-4-5-7-9-12-15-20(17(22)23,18(24)25)19(26)27/h16,21H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyHBKVDGSAXHDFAS-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.07
Rot. Bonds18

About 12-hydroxyheptadecane-1,1,1-tricarboxylic acid

12-hydroxyheptadecane-1,1,1-tricarboxylic acid (PubChem CID 57104312) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is 12-hydroxyheptadecane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name12-hydroxyheptadecane-1,1,1-tricarboxylic acid
PubChem CID57104312
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name12-hydroxyheptadecane-1,1,1-tricarboxylic acid
SMILESCCCCCC(O)CCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C20H36O7/c1-2-3-10-13-16(21)14-11-8-6-4-5-7-9-12-15-20(17(22)23,18(24)25)19(26)27/h16,21H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyHBKVDGSAXHDFAS-UHFFFAOYSA-N
XLogP4.07
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
octadecane-8,11-diol
CID 101412726
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
pentane-1,1,1-tricarboxylic acid
CID 19386814
2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
CID 88670626
tetratetracontan-22-ol
CID 91434437
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
18,21-dihydroxytriacontanoic acid
CID 169277047

Frequently Asked Questions

What is the IUPAC name of 12-hydroxyheptadecane-1,1,1-tricarboxylic acid?
The IUPAC name of 12-hydroxyheptadecane-1,1,1-tricarboxylic acid (CID 57104312) is 12-hydroxyheptadecane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 12-hydroxyheptadecane-1,1,1-tricarboxylic acid?
The canonical SMILES for 12-hydroxyheptadecane-1,1,1-tricarboxylic acid is CCCCCC(O)CCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 12-hydroxyheptadecane-1,1,1-tricarboxylic acid?
The InChIKey is HBKVDGSAXHDFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-2-3-10-13-16(21)14-11-8-6-4-5-7-9-12-15-20(17(22)23,18(24)25)19(26)27/h16,21H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 12-hydroxyheptadecane-1,1,1-tricarboxylic acid?
12-hydroxyheptadecane-1,1,1-tricarboxylic acid has a molecular weight of 388.50 g/mol, XLogP of 4.07, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyheptadecane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 57104312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).