10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one

C19H35O6P — CID 139610366

IUPAC10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one
SMILESCCOC1CCCCCCC(OP=O)C(=O)OCCCC(OCC)CC1
InChIInChI=1S/C19H35O6P/c1-3-22-16-10-7-5-6-8-12-18(25-26-21)19(20)24-15-9-11-17(14-13-16)23-4-2/h16-18H,3-15H2,1-2H3
InChIKeyOKIUCGPHTPWTIZ-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.85
Rot. Bonds6

About 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one

10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one (PubChem CID 139610366) has the molecular formula C19H35O6P and a molecular weight of 390.46 g/mol. Its IUPAC name is 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one
PubChem CID139610366
Molecular FormulaC19H35O6P
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Name10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one
SMILESCCOC1CCCCCCC(OP=O)C(=O)OCCCC(OCC)CC1
InChIInChI=1S/C19H35O6P/c1-3-22-16-10-7-5-6-8-12-18(25-26-21)19(20)24-15-9-11-17(14-13-16)23-4-2/h16-18H,3-15H2,1-2H3
InChIKeyOKIUCGPHTPWTIZ-UHFFFAOYSA-N
XLogP4.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

PA(16:0/16:0)
CID 446066
1-Palmitoyl-sn-glycerol 3-phosphate
CID 6419701
PA(14:0/0:0)
CID 9547180
Dipalmitoylphosphatidic acid
CID 3099
1,1'-((1R)-1-((Phosphonooxy)methyl)-1,2-ethanediyl) dioctanoate
CID 128167
1-Palmitoylglycerol 3-phosphate
CID 89566
1-Stearoyl lysophosphatidic acid
CID 89567
(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
CID 23629653
LysoPA(22:0/0:0)
CID 17786745
LysoPA(19:0/0:0)
CID 17786765
LysoPA(24:0/0:0)
CID 17786802
LysoPA(21:0/0:0)
CID 17786810

Frequently Asked Questions

What is the IUPAC name of 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one?
The IUPAC name of 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one (CID 139610366) is 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one.
What is the SMILES notation for 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one?
The canonical SMILES for 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one is CCOC1CCCCCCC(OP=O)C(=O)OCCCC(OCC)CC1.
What is the InChIKey of 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one?
The InChIKey is OKIUCGPHTPWTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35O6P/c1-3-22-16-10-7-5-6-8-12-18(25-26-21)19(20)24-15-9-11-17(14-13-16)23-4-2/h16-18H,3-15H2,1-2H3.
What are the key properties of 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one?
10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one has a molecular weight of 390.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-diethoxy-3-phosphorosooxy-oxacyclohexadecan-2-one is sourced from PubChem (CID 139610366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).