[4-(6-diethoxyphosphorylhexoxy)phenyl] acetate

C18H29O6P — CID 5271416

IUPAC[4-(6-diethoxyphosphorylhexoxy)phenyl] acetate
SMILESCCOP(=O)(CCCCCCOc1ccc(OC(C)=O)cc1)OCC
InChIInChI=1S/C18H29O6P/c1-4-22-25(20,23-5-2)15-9-7-6-8-14-21-17-10-12-18(13-11-17)24-16(3)19/h10-13H,4-9,14-15H2,1-3H3
InChIKeyCQPMPIQVDQHUPG-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.82
Rot. Bonds13

About [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate

[4-(6-diethoxyphosphorylhexoxy)phenyl] acetate (PubChem CID 5271416) has the molecular formula C18H29O6P and a molecular weight of 372.40 g/mol. Its IUPAC name is [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-diethoxyphosphorylhexoxy)phenyl] acetate
PubChem CID5271416
Molecular FormulaC18H29O6P
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name[4-(6-diethoxyphosphorylhexoxy)phenyl] acetate
SMILESCCOP(=O)(CCCCCCOc1ccc(OC(C)=O)cc1)OCC
InChIInChI=1S/C18H29O6P/c1-4-22-25(20,23-5-2)15-9-7-6-8-14-21-17-10-12-18(13-11-17)24-16(3)19/h10-13H,4-9,14-15H2,1-3H3
InChIKeyCQPMPIQVDQHUPG-UHFFFAOYSA-N
XLogP4.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-diethoxyphosphorylhexoxy)phenol
CID 5271417
2-[4-(3-diethoxyphosphorylpropoxy)phenyl]ethanamine
CID 86678288
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate
CID 70558377
8-diethoxyphosphoryloctan-1-ol
CID 10515886
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
1-diethoxyphosphoryldecane
CID 2773697
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
CID 101261324
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430

Frequently Asked Questions

What is the IUPAC name of [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate?
The IUPAC name of [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate (CID 5271416) is [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate.
What is the SMILES notation for [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate?
The canonical SMILES for [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate is CCOP(=O)(CCCCCCOc1ccc(OC(C)=O)cc1)OCC.
What is the InChIKey of [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate?
The InChIKey is CQPMPIQVDQHUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O6P/c1-4-22-25(20,23-5-2)15-9-7-6-8-14-21-17-10-12-18(13-11-17)24-16(3)19/h10-13H,4-9,14-15H2,1-3H3.
What are the key properties of [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate?
[4-(6-diethoxyphosphorylhexoxy)phenyl] acetate has a molecular weight of 372.40 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-diethoxyphosphorylhexoxy)phenyl] acetate is sourced from PubChem (CID 5271416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).