1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate

C24H54O13P2 — CID 89486636

IUPAC1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate
SMILESCCCCOC(C)(OCCCC)OP(=O)(O)O.CCCCOC(COP(=O)(O)O)(OCCCC)OCCCC
InChIInChI=1S/C14H31O7P.C10H23O6P/c1-4-7-10-18-14(19-11-8-5-2,20-12-9-6-3)13-21-22(15,16)17;1-4-6-8-14-10(3,15-9-7-5-2)16-17(11,12)13/h4-13H2,1-3H3,(H2,15,16,17);4-9H2,1-3H3,(H2,11,12,13)
InChIKeyYRLRCFPVPSNNCK-UHFFFAOYSA-N
MW612.63 g/mol
LogP5.60
Rot. Bonds25

About 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate

1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate (PubChem CID 89486636) has the molecular formula C24H54O13P2 and a molecular weight of 612.63 g/mol. Its IUPAC name is 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate
PubChem CID89486636
Molecular FormulaC24H54O13P2
Molecular Weight612.63 g/mol
Exact Mass612.30
IUPAC Name1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate
SMILESCCCCOC(C)(OCCCC)OP(=O)(O)O.CCCCOC(COP(=O)(O)O)(OCCCC)OCCCC
InChIInChI=1S/C14H31O7P.C10H23O6P/c1-4-7-10-18-14(19-11-8-5-2,20-12-9-6-3)13-21-22(15,16)17;1-4-6-8-14-10(3,15-9-7-5-2)16-17(11,12)13/h4-13H2,1-3H3,(H2,15,16,17);4-9H2,1-3H3,(H2,11,12,13)
InChIKeyYRLRCFPVPSNNCK-UHFFFAOYSA-N
XLogP5.60
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-di(undecoxy)propyl dihydrogen phosphate
CID 18935116
tris(2,2,2-tributoxyethyl) phosphate
CID 168864566
1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate
CID 87447654
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
azane;butyl dihydrogen phosphate
CID 173333807
sodium;1,1-diethoxyethyl dihydrogen phosphate;hydride
CID 175400534
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
butoxy(tert-butyl)phosphinic acid
CID 15271226
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
pentatriacontyl dihydrogen phosphate
CID 164897229

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate?
The IUPAC name of 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate (CID 89486636) is 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate.
What is the SMILES notation for 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate?
The canonical SMILES for 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate is CCCCOC(C)(OCCCC)OP(=O)(O)O.CCCCOC(COP(=O)(O)O)(OCCCC)OCCCC.
What is the InChIKey of 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate?
The InChIKey is YRLRCFPVPSNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O7P.C10H23O6P/c1-4-7-10-18-14(19-11-8-5-2,20-12-9-6-3)13-21-22(15,16)17;1-4-6-8-14-10(3,15-9-7-5-2)16-17(11,12)13/h4-13H2,1-3H3,(H2,15,16,17);4-9H2,1-3H3,(H2,11,12,13).
What are the key properties of 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate?
1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate has a molecular weight of 612.63 g/mol, XLogP of 5.60, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate is sourced from PubChem (CID 89486636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).