(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate

C21H35O7P — CID 54505839

IUPAC(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate
SMILESCCCCCC#CC#CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-5,10-19H2,1H3,(H2,24,25,26)
InChIKeyYFQCRJCVXULAHR-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.71
Rot. Bonds16

About (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate

(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate (PubChem CID 54505839) has the molecular formula C21H35O7P and a molecular weight of 430.48 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate
PubChem CID54505839
Molecular FormulaC21H35O7P
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate
SMILESCCCCCC#CC#CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-5,10-19H2,1H3,(H2,24,25,26)
InChIKeyYFQCRJCVXULAHR-UHFFFAOYSA-N
XLogP3.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate (CID 54505839) is (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate is CCCCCC#CC#CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate?
The InChIKey is YFQCRJCVXULAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-5,10-19H2,1H3,(H2,24,25,26).
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate?
(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate has a molecular weight of 430.48 g/mol, XLogP of 3.71, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate is sourced from PubChem (CID 54505839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).