1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol

C14H31O5P — CID 174265460

IUPAC1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol
SMILESCCCCCCOP(=O)(OCC)C(O)CCCCCO
InChIInChI=1S/C14H31O5P/c1-3-5-6-10-13-19-20(17,18-4-2)14(16)11-8-7-9-12-15/h14-16H,3-13H2,1-2H3
InChIKeyZZPDNFDQKBJIBB-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.68
Rot. Bonds14

About 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol

1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol (PubChem CID 174265460) has the molecular formula C14H31O5P and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol.

Molecular Properties

Compound Name1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol
PubChem CID174265460
Molecular FormulaC14H31O5P
Molecular Weight310.37 g/mol
Exact Mass310.19
IUPAC Name1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol
SMILESCCCCCCOP(=O)(OCC)C(O)CCCCCO
InChIInChI=1S/C14H31O5P/c1-3-5-6-10-13-19-20(17,18-4-2)14(16)11-8-7-9-12-15/h14-16H,3-13H2,1-2H3
InChIKeyZZPDNFDQKBJIBB-UHFFFAOYSA-N
XLogP3.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxyethyl ditridecyl phosphate
CID 86141691
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
(1S)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]hexan-1-ol
CID 11415172
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
azane;didodecyl ethyl phosphate
CID 170436215
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
8-[hexyl(octyl)phosphoryl]octan-1-ol
CID 139594287
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol?
The IUPAC name of 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol (CID 174265460) is 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol.
What is the SMILES notation for 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol?
The canonical SMILES for 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol is CCCCCCOP(=O)(OCC)C(O)CCCCCO.
What is the InChIKey of 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol?
The InChIKey is ZZPDNFDQKBJIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O5P/c1-3-5-6-10-13-19-20(17,18-4-2)14(16)11-8-7-9-12-15/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol?
1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol has a molecular weight of 310.37 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol is sourced from PubChem (CID 174265460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).