[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate

C33H61O9P — CID 156970725

IUPAC[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C33H61O9P/c1-4-5-16-22-30-31(42-30)23-18-13-8-6-7-9-15-20-25-33(35)41-29(27-40-43(36,37)38)26-39-32(34)24-19-14-11-10-12-17-21-28(2)3/h13,18,28-31H,4-12,14-17,19-27H2,1-3H3,(H2,36,37,38)/b18-13-/t29-,30?,31?/m1/s1
InChIKeySYKMWLSIENNAFC-VXKIAXTMSA-N
MW632.82 g/mol
LogP8.35
Rot. Bonds29

About [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate

[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate (PubChem CID 156970725) has the molecular formula C33H61O9P and a molecular weight of 632.82 g/mol. Its IUPAC name is [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate.

Molecular Properties

Compound Name[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate
PubChem CID156970725
Molecular FormulaC33H61O9P
Molecular Weight632.82 g/mol
Exact Mass632.41
IUPAC Name[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C33H61O9P/c1-4-5-16-22-30-31(42-30)23-18-13-8-6-7-9-15-20-25-33(35)41-29(27-40-43(36,37)38)26-39-32(34)24-19-14-11-10-12-17-21-28(2)3/h13,18,28-31H,4-12,14-17,19-27H2,1-3H3,(H2,36,37,38)/b18-13-/t29-,30?,31?/m1/s1
InChIKeySYKMWLSIENNAFC-VXKIAXTMSA-N
XLogP8.35
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 11-methyldodecanoate
CID 156970829
[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate
CID 156971446
[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
CID 156970828
[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate
CID 156971808
[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
CID 156971699
[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
CID 156970867
[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
CID 156971594
[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate
CID 156971393
[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate
CID 156968025
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
CID 156978507
[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 156970516
[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
CID 156970869

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate?
The IUPAC name of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate (CID 156970725) is [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate.
What is the SMILES notation for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate?
The canonical SMILES for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate?
The InChIKey is SYKMWLSIENNAFC-VXKIAXTMSA-N. The full InChI is InChI=1S/C33H61O9P/c1-4-5-16-22-30-31(42-30)23-18-13-8-6-7-9-15-20-25-33(35)41-29(27-40-43(36,37)38)26-39-32(34)24-19-14-11-10-12-17-21-28(2)3/h13,18,28-31H,4-12,14-17,19-27H2,1-3H3,(H2,36,37,38)/b18-13-/t29-,30?,31?/m1/s1.
What are the key properties of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate?
[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate has a molecular weight of 632.82 g/mol, XLogP of 8.35, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] 10-methylundecanoate is sourced from PubChem (CID 156970725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).