[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate

C15H29O7P — CID 126502331

IUPAC[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\CC(=O)OC[C@H](O)COP(=O)(O)O
InChIInChI=1S/C15H29O7P/c1-3-4-5-6-8-13(2)9-7-10-15(17)21-11-14(16)12-22-23(18,19)20/h7,9,13-14,16H,3-6,8,10-12H2,1-2H3,(H2,18,19,20)/b9-7-/t13?,14-/m0/s1
InChIKeyAYHBWQPFRWSWRL-DPGPRNPXSA-N
MW352.36 g/mol
LogP2.55
Rot. Bonds13

About [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate

[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate (PubChem CID 126502331) has the molecular formula C15H29O7P and a molecular weight of 352.36 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate
PubChem CID126502331
Molecular FormulaC15H29O7P
Molecular Weight352.36 g/mol
Exact Mass352.17
IUPAC Name[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\CC(=O)OC[C@H](O)COP(=O)(O)O
InChIInChI=1S/C15H29O7P/c1-3-4-5-6-8-13(2)9-7-10-15(17)21-11-14(16)12-22-23(18,19)20/h7,9,13-14,16H,3-6,8,10-12H2,1-2H3,(H2,18,19,20)/b9-7-/t13?,14-/m0/s1
InChIKeyAYHBWQPFRWSWRL-DPGPRNPXSA-N
XLogP2.55
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate
CID 131821852
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate
CID 89255870
(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
CID 11328797
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate
CID 54505839
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
CID 165231632

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate?
The IUPAC name of [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate (CID 126502331) is [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate?
The canonical SMILES for [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate is CCCCCCC(C)/C=C\CC(=O)OC[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate?
The InChIKey is AYHBWQPFRWSWRL-DPGPRNPXSA-N. The full InChI is InChI=1S/C15H29O7P/c1-3-4-5-6-8-13(2)9-7-10-15(17)21-11-14(16)12-22-23(18,19)20/h7,9,13-14,16H,3-6,8,10-12H2,1-2H3,(H2,18,19,20)/b9-7-/t13?,14-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate?
[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate has a molecular weight of 352.36 g/mol, XLogP of 2.55, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate is sourced from PubChem (CID 126502331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).