(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate

C18H31O4- — CID 166451896

IUPAC(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate
SMILESCCCCC/C=C\[C@H]1O[C@@H]1[C@@H](O)CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/p-1/b13-10-/t15-,16+,18+/m0/s1
InChIKeyNFFSPFJIYOTZQX-OVXXOIRXSA-M
MW311.44 g/mol
LogP2.73
Rot. Bonds14

About (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate

(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate (PubChem CID 166451896) has the molecular formula C18H31O4- and a molecular weight of 311.44 g/mol. Its IUPAC name is (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate.

Molecular Properties

Compound Name(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate
PubChem CID166451896
Molecular FormulaC18H31O4-
Molecular Weight311.44 g/mol
Exact Mass311.22
IUPAC Name(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate
SMILESCCCCC/C=C\[C@H]1O[C@@H]1[C@@H](O)CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/p-1/b13-10-/t15-,16+,18+/m0/s1
InChIKeyNFFSPFJIYOTZQX-OVXXOIRXSA-M
XLogP2.73
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate?
The IUPAC name of (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate (CID 166451896) is (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate.
What is the SMILES notation for (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate?
The canonical SMILES for (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate is CCCCC/C=C\[C@H]1O[C@@H]1[C@@H](O)CCCCCCCC(=O)[O-].
What is the InChIKey of (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate?
The InChIKey is NFFSPFJIYOTZQX-OVXXOIRXSA-M. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/p-1/b13-10-/t15-,16+,18+/m0/s1.
What are the key properties of (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate?
(9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate has a molecular weight of 311.44 g/mol, XLogP of 2.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoate is sourced from PubChem (CID 166451896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).