(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one

C16H28O3 — CID 163009233

IUPAC(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one
SMILESCCCCC/C=C/[C@@H](O)CCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-9-14(17)10-7-8-11-15-12-13-16(18)19-15/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/b9-6+/t14-,15+/m1/s1
InChIKeyKYHKQCJBDWLNIB-SIEMXDPISA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds10

About (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one

(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one (PubChem CID 163009233) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one
PubChem CID163009233
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one
SMILESCCCCC/C=C/[C@@H](O)CCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-9-14(17)10-7-8-11-15-12-13-16(18)19-15/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/b9-6+/t14-,15+/m1/s1
InChIKeyKYHKQCJBDWLNIB-SIEMXDPISA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
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

Methyl Ricinoleate
CID 5354133
9(S)-Hode
CID 5312830
(9Z,11E,13S)-13-Hydroxyoctadeca-9,11-Dienoic Acid
CID 6443013
Butyl ricinoleate
CID 5354175
9-hydroxy-10E,12Z-octadecadienoic acid
CID 5282944
7-Decen-4-olide, (Z)-
CID 6019677
9,10,13-Trihydroxy-(E)-11-octadecenoic acid
CID 5282965
13-Hode
CID 5282947
9,12,13-Trihydroxy-10E-octadecenoic acid
CID 5282966
9-Hydroxy-10,12,15-octadecatrienoic acid
CID 6439873
Ethyl Ricinoleate
CID 6437405
Pinellic acid
CID 9858729

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one (CID 163009233) is (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one is CCCCC/C=C/[C@@H](O)CCCC[C@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one?
The InChIKey is KYHKQCJBDWLNIB-SIEMXDPISA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-4-5-6-9-14(17)10-7-8-11-15-12-13-16(18)19-15/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/b9-6+/t14-,15+/m1/s1.
What are the key properties of (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one?
(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one has a molecular weight of 268.40 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one is sourced from PubChem (CID 163009233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).