(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid

C17H28O7 — CID 99927051

IUPAC(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid
SMILESC=CCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H28O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h2,13,24H,1,3-12H2,(H,18,19)(H,20,21)(H,22,23)/t13-,17-/m0/s1
InChIKeyKAEUHBWCUQSEQR-GUYCJALGSA-N
MW344.40 g/mol
LogP2.67
Rot. Bonds15

About (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid

(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid (PubChem CID 99927051) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid
PubChem CID99927051
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid
SMILESC=CCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H28O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h2,13,24H,1,3-12H2,(H,18,19)(H,20,21)(H,22,23)/t13-,17-/m0/s1
InChIKeyKAEUHBWCUQSEQR-GUYCJALGSA-N
XLogP2.67
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-oct-7-enylpentanedioic acid
CID 45359271
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
4-hydroxydodec-11-enoic acid
CID 139805445
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate
CID 57333877
sodium;2-hex-5-enylhexanedioic acid;hydride
CID 175176644
2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
CID 22274740

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid?
The IUPAC name of (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid (CID 99927051) is (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid.
What is the SMILES notation for (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid?
The canonical SMILES for (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid is C=CCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O.
What is the InChIKey of (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid?
The InChIKey is KAEUHBWCUQSEQR-GUYCJALGSA-N. The full InChI is InChI=1S/C17H28O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h2,13,24H,1,3-12H2,(H,18,19)(H,20,21)(H,22,23)/t13-,17-/m0/s1.
What are the key properties of (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid?
(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 2.67, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid is sourced from PubChem (CID 99927051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).