[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

C37H64O6 — CID 88567199

IUPAC[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
SMILESCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC
InChIInChI=1S/C37H64O6/c1-3-5-19-25-32-34(42-32)27-21-15-11-7-9-13-17-23-29-36(38)40-31-41-37(39)30-24-18-14-10-8-12-16-22-28-35-33(43-35)26-20-6-4-2/h15-16,21-22,32-35H,3-14,17-20,23-31H2,1-2H3/b21-15-,22-16-/t32-,33+,34+,35-
InChIKeyYJBDDDITAPQRLT-CAROFHOOSA-N
MW604.91 g/mol
LogP10.08
Rot. Bonds30

About [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate (PubChem CID 88567199) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate.

Molecular Properties

Compound Name[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
PubChem CID88567199
Molecular FormulaC37H64O6
Molecular Weight604.91 g/mol
Exact Mass604.47
IUPAC Name[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
SMILESCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC
InChIInChI=1S/C37H64O6/c1-3-5-19-25-32-34(42-32)27-21-15-11-7-9-13-17-23-29-36(38)40-31-41-37(39)30-24-18-14-10-8-12-16-22-28-35-33(43-35)26-20-6-4-2/h15-16,21-22,32-35H,3-14,17-20,23-31H2,1-2H3/b21-15-,22-16-/t32-,33+,34+,35-
InChIKeyYJBDDDITAPQRLT-CAROFHOOSA-N
XLogP10.08
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(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] 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 [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
The IUPAC name of [(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) is [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate.
What is the SMILES notation for [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
The canonical SMILES for [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate is CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC.
What is the InChIKey of [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
The InChIKey is YJBDDDITAPQRLT-CAROFHOOSA-N. The full InChI is InChI=1S/C37H64O6/c1-3-5-19-25-32-34(42-32)27-21-15-11-7-9-13-17-23-29-36(38)40-31-41-37(39)30-24-18-14-10-8-12-16-22-28-35-33(43-35)26-20-6-4-2/h15-16,21-22,32-35H,3-14,17-20,23-31H2,1-2H3/b21-15-,22-16-/t32-,33+,34+,35-.
What are the key properties of [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate has a molecular weight of 604.91 g/mol, XLogP of 10.08, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate is sourced from PubChem (CID 88567199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).