(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate

C18H29O3- — CID 157010128

IUPAC(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate
SMILESCCCCCC1O/C1=C/C=C/CCCCCCCC(=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/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8+,17-14+
InChIKeyZFVKKBAQVWQQHP-LDRANXPESA-M
MW293.43 g/mol
LogP3.89
Rot. Bonds13

About (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate

(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate (PubChem CID 157010128) has the molecular formula C18H29O3- and a molecular weight of 293.43 g/mol. Its IUPAC name is (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate.

Molecular Properties

Compound Name(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate
PubChem CID157010128
Molecular FormulaC18H29O3-
Molecular Weight293.43 g/mol
Exact Mass293.21
IUPAC Name(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate
SMILESCCCCCC1O/C1=C/C=C/CCCCCCCC(=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/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8+,17-14+
InChIKeyZFVKKBAQVWQQHP-LDRANXPESA-M
XLogP3.89
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,11E)-11-[(3S)-3-[(E)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
CID 21158458
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(9Z,11E,13Z)-octadeca-9,11,13-trienoate
CID 25244650
mercury(2+);bis(octadec-9-enoate)
CID 14495
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
copper bis((Z)-octadec-11-enoate)
CID 175691872

Frequently Asked Questions

What is the IUPAC name of (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate?
The IUPAC name of (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate (CID 157010128) is (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate.
What is the SMILES notation for (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate?
The canonical SMILES for (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate is CCCCCC1O/C1=C/C=C/CCCCCCCC(=O)[O-].
What is the InChIKey of (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate?
The InChIKey is ZFVKKBAQVWQQHP-LDRANXPESA-M. 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/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8+,17-14+.
What are the key properties of (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate?
(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate has a molecular weight of 293.43 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate is sourced from PubChem (CID 157010128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).