(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate

C17H27O7-3 — CID 20831685

IUPAC(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
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)/p-3/t13-,17+/m1/s1
InChIKeyQFOFNCNFUGQWTO-DYVFJYSZSA-K
MW343.40 g/mol
LogP-1.11
Rot. Bonds15

About (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate

(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate (PubChem CID 20831685) has the molecular formula C17H27O7-3 and a molecular weight of 343.40 g/mol. Its IUPAC name is (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate.

Molecular Properties

Compound Name(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
PubChem CID20831685
Molecular FormulaC17H27O7-3
Molecular Weight343.40 g/mol
Exact Mass343.18
IUPAC Name(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
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)/p-3/t13-,17+/m1/s1
InChIKeyQFOFNCNFUGQWTO-DYVFJYSZSA-K
XLogP-1.11
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tricarboxylate?
The IUPAC name of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate (CID 20831685) is (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate.
What is the SMILES notation for (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate?
The canonical SMILES for (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate 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-tricarboxylate?
The InChIKey is QFOFNCNFUGQWTO-DYVFJYSZSA-K. 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)/p-3/t13-,17+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate?
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate has a molecular weight of 343.40 g/mol, XLogP of -1.11, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate is sourced from PubChem (CID 20831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).