(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid

C17H30O7 — CID 5460247

IUPAC(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1
InChIKeyQFOFNCNFUGQWTO-DYVFJYSZSA-N
MW346.42 g/mol
LogP2.90
Rot. Bonds15

About (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid

(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid (PubChem CID 5460247) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
PubChem CID5460247
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1
InChIKeyQFOFNCNFUGQWTO-DYVFJYSZSA-N
XLogP2.90
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid (CID 5460247) is (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid is CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid?
The InChIKey is QFOFNCNFUGQWTO-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid?
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 2.90, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid is sourced from PubChem (CID 5460247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).