(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate

C26H53O6P — CID 11134766

IUPAC(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)(OCC)OCC)OC(C)=O
InChIInChI=1S/C26H53O6P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-26(32-25(4)27)21-23-33(28,30-6-2)31-7-3/h26H,5-24H2,1-4H3
InChIKeyJNIJPXPEVOCWSH-UHFFFAOYSA-N
MW492.68 g/mol
LogP8.07
Rot. Bonds25

About (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate

(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate (PubChem CID 11134766) has the molecular formula C26H53O6P and a molecular weight of 492.68 g/mol. Its IUPAC name is (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate.

Molecular Properties

Compound Name(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate
PubChem CID11134766
Molecular FormulaC26H53O6P
Molecular Weight492.68 g/mol
Exact Mass492.36
IUPAC Name(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)(OCC)OCC)OC(C)=O
InChIInChI=1S/C26H53O6P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-26(32-25(4)27)21-23-33(28,30-6-2)31-7-3/h26H,5-24H2,1-4H3
InChIKeyJNIJPXPEVOCWSH-UHFFFAOYSA-N
XLogP8.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
1-pentoxypropan-2-yl acetate
CID 87356806
(2R)-4-dimethoxyphosphoryl-2-(hexadecoxymethyl)-N-methylbutanamide
CID 87197610
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108

Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate?
The IUPAC name of (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate (CID 11134766) is (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate.
What is the SMILES notation for (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate?
The canonical SMILES for (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate is CCCCCCCCCCCCCCCCOCC(CCP(=O)(OCC)OCC)OC(C)=O.
What is the InChIKey of (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate?
The InChIKey is JNIJPXPEVOCWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O6P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-26(32-25(4)27)21-23-33(28,30-6-2)31-7-3/h26H,5-24H2,1-4H3.
What are the key properties of (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate?
(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate has a molecular weight of 492.68 g/mol, XLogP of 8.07, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate is sourced from PubChem (CID 11134766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).