octadecane-1,1,1-tricarboxylic acid

C21H38O6 — CID 57231234

IUPACoctadecane-1,1,1-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18(22)23,19(24)25)20(26)27/h2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeySHBZNBGCSLNNAW-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.49
Rot. Bonds19

About octadecane-1,1,1-tricarboxylic acid

octadecane-1,1,1-tricarboxylic acid (PubChem CID 57231234) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is octadecane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Nameoctadecane-1,1,1-tricarboxylic acid
PubChem CID57231234
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Nameoctadecane-1,1,1-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18(22)23,19(24)25)20(26)27/h2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeySHBZNBGCSLNNAW-UHFFFAOYSA-N
XLogP5.49
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

triacontane-1,1,1-tricarboxylic acid
CID 141175641
pentane-1,1,1-tricarboxylic acid
CID 19386814
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-heptyl-2-methylpropanedioic acid
CID 89147986
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2-hydroxy-2-pentyloctanoic acid
CID 18462834

Frequently Asked Questions

What is the IUPAC name of octadecane-1,1,1-tricarboxylic acid?
The IUPAC name of octadecane-1,1,1-tricarboxylic acid (CID 57231234) is octadecane-1,1,1-tricarboxylic acid.
What is the SMILES notation for octadecane-1,1,1-tricarboxylic acid?
The canonical SMILES for octadecane-1,1,1-tricarboxylic acid is CCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of octadecane-1,1,1-tricarboxylic acid?
The InChIKey is SHBZNBGCSLNNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18(22)23,19(24)25)20(26)27/h2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of octadecane-1,1,1-tricarboxylic acid?
octadecane-1,1,1-tricarboxylic acid has a molecular weight of 386.53 g/mol, XLogP of 5.49, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 57231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).