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

C18H28O3 — CID 21158459

IUPAC(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
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)/b10-3+,11-8-,17-14+/t16-/m0/s1
InChIKeyYZBZORUZOSCZRN-VXWGVEIUSA-N
MW292.42 g/mol
LogP5.00
Rot. Bonds12

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

(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid (PubChem CID 21158459) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid.

Molecular Properties

Compound Name(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
PubChem CID21158459
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
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)/b10-3+,11-8-,17-14+/t16-/m0/s1
InChIKeyYZBZORUZOSCZRN-VXWGVEIUSA-N
XLogP5.00
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 55.00
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'}

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

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Related Compounds

(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
CID 21158458
(Z)-9-[(2R)-3-[(2Z,5Z)-undeca-2,5-dienylidene]oxiran-2-yl]non-7-enoic acid
CID 135015765
dodeca-7,9-dienoic acid
CID 78383934
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302
(9E,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoic acid
CID 35025837
(7Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-7,9,12,15,18,21-hexaenoic acid
CID 131769829
(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate
CID 157010128
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
henicosa-15,18-dienoic acid
CID 169277369
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160

Frequently Asked Questions

What is the IUPAC name of (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid?
The IUPAC name of (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid (CID 21158459) is (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid.
What is the SMILES notation for (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid?
The canonical SMILES for (Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid 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-enoic acid?
The InChIKey is YZBZORUZOSCZRN-VXWGVEIUSA-N. 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)/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-enoic acid?
(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid has a molecular weight of 292.42 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 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-enoic acid is sourced from PubChem (CID 21158459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).