11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid

C18H30O3 — CID 123663890

IUPAC11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
SMILESCCC=CC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyBKKGUKSHPCTUGE-DLBZAZTESA-N
MW294.44 g/mol
LogP4.87
Rot. Bonds13

About 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid

11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid (PubChem CID 123663890) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid.

Molecular Properties

Compound Name11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
PubChem CID123663890
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
SMILESCCC=CC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyBKKGUKSHPCTUGE-DLBZAZTESA-N
XLogP4.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814

Frequently Asked Questions

What is the IUPAC name of 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid?
The IUPAC name of 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid (CID 123663890) is 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid.
What is the SMILES notation for 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid?
The canonical SMILES for 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid is CCC=CC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)O.
What is the InChIKey of 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid?
The InChIKey is BKKGUKSHPCTUGE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/t16-,17+/m0/s1.
What are the key properties of 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid?
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid has a molecular weight of 294.44 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid is sourced from PubChem (CID 123663890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).