(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid

C18H28O4 — CID 163103644

IUPAC(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid
SMILESCC/C=C\C[C@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h3,7,13-14,16-17H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-,14-13+/t16-,17-/m1/s1
InChIKeyCDAFZIZCSMXWHY-IQWQWEDASA-N
MW308.42 g/mol
LogP4.05
Rot. Bonds13

About (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid

(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid (PubChem CID 163103644) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid.

Molecular Properties

Compound Name(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid
PubChem CID163103644
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid
SMILESCC/C=C\C[C@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h3,7,13-14,16-17H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-,14-13+/t16-,17-/m1/s1
InChIKeyCDAFZIZCSMXWHY-IQWQWEDASA-N
XLogP4.05
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.05
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
CID 90854616
(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid
CID 91166100
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
CID 11380794
9-oxooctadeca-10,12,15-trienoic acid
CID 3017510
2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
CID 156679544
(11E,15Z)-13-hydroxy-10-oxooctadeca-11,15-dienoic acid
CID 59931979
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(E)-3-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]prop-2-enal
CID 102101299

Frequently Asked Questions

What is the IUPAC name of (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid?
The IUPAC name of (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid (CID 163103644) is (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid.
What is the SMILES notation for (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid?
The canonical SMILES for (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid is CC/C=C\C[C@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)O.
What is the InChIKey of (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid?
The InChIKey is CDAFZIZCSMXWHY-IQWQWEDASA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h3,7,13-14,16-17H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-,14-13+/t16-,17-/m1/s1.
What are the key properties of (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid?
(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid is sourced from PubChem (CID 163103644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).