(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate

C18H27O3- — CID 21158458

IUPAC(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
SMILESCC/C=C/C[C@@H]1O/C1=C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3+,11-8-,17-14+/t16-/m0/s1
InChIKeyYZBZORUZOSCZRN-VXWGVEIUSA-M
MW291.41 g/mol
LogP3.66
Rot. Bonds12

About (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate

(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate (PubChem CID 21158458) has the molecular formula C18H27O3- and a molecular weight of 291.41 g/mol. Its IUPAC name is (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate.

Molecular Properties

Compound Name(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
PubChem CID21158458
Molecular FormulaC18H27O3-
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
SMILESCC/C=C/C[C@@H]1O/C1=C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3+,11-8-,17-14+/t16-/m0/s1
InChIKeyYZBZORUZOSCZRN-VXWGVEIUSA-M
XLogP3.66
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate with MolForge

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Related Compounds

(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
CID 21158459
(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate
CID 157010128
(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 5460991
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 23676667
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
CID 22645987
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
sodium (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 71480316
(9Z,11E,13Z)-octadeca-9,11,13-trienoate
CID 25244650
(Z)-tetradec-9-enoate
CID 5461014
(E)-octadec-13-enoate
CID 19042742

Frequently Asked Questions

What is the IUPAC name of (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate?
The IUPAC name of (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate (CID 21158458) is (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate.
What is the SMILES notation for (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate?
The canonical SMILES for (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate is CC/C=C/C[C@@H]1O/C1=C/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate?
The InChIKey is YZBZORUZOSCZRN-VXWGVEIUSA-M. The full InChI is InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3+,11-8-,17-14+/t16-/m0/s1.
What are the key properties of (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate?
(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate has a molecular weight of 291.41 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate is sourced from PubChem (CID 21158458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).