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

C21H38O5 — CID 162873724

IUPAC[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
SMILESCCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C21H38O5/c1-2-3-10-13-19-20(26-19)14-11-8-6-4-5-7-9-12-15-21(24)25-17-18(23)16-22/h8,11,18-20,22-23H,2-7,9-10,12-17H2,1H3/t18-,19+,20-/m1/s1
InChIKeyFYCPUPBOVLIBDH-HSALFYBXSA-N
MW370.53 g/mol
LogP3.91
Rot. Bonds17

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

[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate (PubChem CID 162873724) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
PubChem CID162873724
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
SMILESCCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C21H38O5/c1-2-3-10-13-19-20(26-19)14-11-8-6-4-5-7-9-12-15-21(24)25-17-18(23)16-22/h8,11,18-20,22-23H,2-7,9-10,12-17H2,1H3/t18-,19+,20-/m1/s1
InChIKeyFYCPUPBOVLIBDH-HSALFYBXSA-N
XLogP3.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
CID 157005077
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
CID 157007365
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
CID 157008607
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
CID 157007781
[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate
CID 157003709
[(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002507
[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate
CID 157006120
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate (CID 162873724) is [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate is CCCCC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate?
The InChIKey is FYCPUPBOVLIBDH-HSALFYBXSA-N. The full InChI is InChI=1S/C21H38O5/c1-2-3-10-13-19-20(26-19)14-11-8-6-4-5-7-9-12-15-21(24)25-17-18(23)16-22/h8,11,18-20,22-23H,2-7,9-10,12-17H2,1H3/t18-,19+,20-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate?
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate has a molecular weight of 370.53 g/mol, XLogP of 3.91, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate is sourced from PubChem (CID 162873724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).