(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate

C18H31O3- — CID 25246088

IUPAC(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-
InChIKeyCCPPLLJZDQAOHD-FLIBITNWSA-M
MW295.44 g/mol
LogP3.76
Rot. Bonds14

About (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate

(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate (PubChem CID 25246088) has the molecular formula C18H31O3- and a molecular weight of 295.44 g/mol. Its IUPAC name is (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate.

Molecular Properties

Compound Name(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
PubChem CID25246088
Molecular FormulaC18H31O3-
Molecular Weight295.44 g/mol
Exact Mass295.23
IUPAC Name(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-
InChIKeyCCPPLLJZDQAOHD-FLIBITNWSA-M
XLogP3.76
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?
The IUPAC name of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate (CID 25246088) is (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate.
What is the SMILES notation for (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?
The canonical SMILES for (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?
The InChIKey is CCPPLLJZDQAOHD-FLIBITNWSA-M. The full InChI is InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-.
What are the key properties of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate?
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate has a molecular weight of 295.44 g/mol, XLogP of 3.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate is sourced from PubChem (CID 25246088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).