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

C20H36O3 — CID 163075251

IUPACethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILESCCCCCC1OC1CC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O3/c1-3-5-12-15-18-19(23-18)16-13-10-8-6-7-9-11-14-17-20(21)22-4-2/h10,13,18-19H,3-9,11-12,14-17H2,1-2H3
InChIKeyXJNIXCSLMHLSTK-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.57
Rot. Bonds15

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

ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate (PubChem CID 163075251) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate.

Molecular Properties

Compound Nameethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
PubChem CID163075251
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nameethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILESCCCCCC1OC1CC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O3/c1-3-5-12-15-18-19(23-18)16-13-10-8-6-7-9-11-14-17-20(21)22-4-2/h10,13,18-19H,3-9,11-12,14-17H2,1-2H3
InChIKeyXJNIXCSLMHLSTK-UHFFFAOYSA-N
XLogP5.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.57
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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Related Compounds

ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002835
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002834
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162873724
[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
CID 157005077
[(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162910210
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
CID 157007781
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate?
The IUPAC name of ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate (CID 163075251) is ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate.
What is the SMILES notation for ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate?
The canonical SMILES for ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate is CCCCCC1OC1CC=CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate?
The InChIKey is XJNIXCSLMHLSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-12-15-18-19(23-18)16-13-10-8-6-7-9-11-14-17-20(21)22-4-2/h10,13,18-19H,3-9,11-12,14-17H2,1-2H3.
What are the key properties of ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate?
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate has a molecular weight of 324.51 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate is sourced from PubChem (CID 163075251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).