(E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

C18H30O4 — CID 6439534

IUPAC(E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILESCCCCC[C@H]1O[C@@H]1C(=O)/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,16,18H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10+/t16-,18-/m1/s1
InChIKeyRDGAFGWICQNYLG-CJXWSEAPSA-N
MW310.43 g/mol
LogP4.27
Rot. Bonds14

About (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

(E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid (PubChem CID 6439534) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid.

Molecular Properties

Compound Name(E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
PubChem CID6439534
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILESCCCCC[C@H]1O[C@@H]1C(=O)/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,16,18H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10+/t16-,18-/m1/s1
InChIKeyRDGAFGWICQNYLG-CJXWSEAPSA-N
XLogP4.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

12(13)Ep-9-KODE
CID 5283007
9,10-Epoxy-13-oxo-11-octadecenoic acid
CID 5283017
alpha-9(10)-EpODE
CID 16061060
alpha-12(13)-EpODE
CID 16061061
alpha-15(16)-EpODE
CID 16061062
13-Hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
CID 6366720
Sacrolide A
CID 101883941
9-epi-sacrolide A
CID 132571557
15,16-Dihydrosacrolide A
CID 132571558
Oxiraneoctanoic acid, 3-(2,5-octadienyl)-
CID 111585
9-Oxo-11-(3-pentyloxiran-2-YL)undec-10-enoic acid
CID 53394018
(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 131751107

Frequently Asked Questions

What is the IUPAC name of (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
The IUPAC name of (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid (CID 6439534) is (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid.
What is the SMILES notation for (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
The canonical SMILES for (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid is CCCCC[C@H]1O[C@@H]1C(=O)/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
The InChIKey is RDGAFGWICQNYLG-CJXWSEAPSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,16,18H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10+/t16-,18-/m1/s1.
What are the key properties of (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid?
(E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-oxo-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid is sourced from PubChem (CID 6439534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).