2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid

C20H36O7 — CID 87241383

IUPAC2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCC(CCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O7/c1-3-5-7-8-9-10-12-14-19(17(23)24,13-11-6-4-2)20(27,18(25)26)15-16(21)22/h27H,3-15H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyWVNTYIQHQMMMDD-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.07
Rot. Bonds17

About 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid

2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid (PubChem CID 87241383) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
PubChem CID87241383
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCC(CCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O7/c1-3-5-7-8-9-10-12-14-19(17(23)24,13-11-6-4-2)20(27,18(25)26)15-16(21)22/h27H,3-15H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyWVNTYIQHQMMMDD-UHFFFAOYSA-N
XLogP4.07
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
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'}

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Related Compounds

2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
CID 88541516
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
CID 175379209
2,2-di(pentadecyl)butanedioic acid
CID 88541002

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid (CID 87241383) is 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid is CCCCCCCCCC(CCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid?
The InChIKey is WVNTYIQHQMMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-3-5-7-8-9-10-12-14-19(17(23)24,13-11-6-4-2)20(27,18(25)26)15-16(21)22/h27H,3-15H2,1-2H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid?
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid has a molecular weight of 388.50 g/mol, XLogP of 4.07, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87241383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).