(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid

C13H22O5 — CID 95789909

IUPAC(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid
SMILESCCCCC/C=C\CC(C(=O)O)[C@@H](O)CC(=O)O
InChIInChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,15,16)(H,17,18)/b7-6-/t10?,11-/m0/s1
InChIKeyXULHQOQSIFECQQ-HCBMSMOGSA-N
MW258.31 g/mol
LogP2.05
Rot. Bonds10

About (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid

(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid (PubChem CID 95789909) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid
PubChem CID95789909
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid
SMILESCCCCC/C=C\CC(C(=O)O)[C@@H](O)CC(=O)O
InChIInChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,15,16)(H,17,18)/b7-6-/t10?,11-/m0/s1
InChIKeyXULHQOQSIFECQQ-HCBMSMOGSA-N
XLogP2.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-hydroxytetradec-5-enoic acid
CID 73443469
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
CID 170844575
CID 170844575
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038
3,5-dihydroxytetradec-7-enoic acid
CID 54529529
(Z)-2-hydroxydodec-4-enoic acid
CID 134931228

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid (CID 95789909) is (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid is CCCCC/C=C\CC(C(=O)O)[C@@H](O)CC(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid?
The InChIKey is XULHQOQSIFECQQ-HCBMSMOGSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,15,16)(H,17,18)/b7-6-/t10?,11-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid?
(2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid has a molecular weight of 258.31 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid is sourced from PubChem (CID 95789909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).