methyl dibutoxyphosphorylformate

C10H21O5P — CID 512112

IUPACmethyl dibutoxyphosphorylformate
SMILESCCCCOP(=O)(OCCCC)C(=O)OC
InChIInChI=1S/C10H21O5P/c1-4-6-8-14-16(12,10(11)13-3)15-9-7-5-2/h4-9H2,1-3H3
InChIKeyHEGJQRZSAFDZAW-UHFFFAOYSA-N
MW252.25 g/mol
LogP3.58
Rot. Bonds9

About methyl dibutoxyphosphorylformate

methyl dibutoxyphosphorylformate (PubChem CID 512112) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl dibutoxyphosphorylformate.

Molecular Properties

Compound Namemethyl dibutoxyphosphorylformate
PubChem CID512112
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Namemethyl dibutoxyphosphorylformate
SMILESCCCCOP(=O)(OCCCC)C(=O)OC
InChIInChI=1S/C10H21O5P/c1-4-6-8-14-16(12,10(11)13-3)15-9-7-5-2/h4-9H2,1-3H3
InChIKeyHEGJQRZSAFDZAW-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl dibutoxyphosphorylformate 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

Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide
CID 65081
Phosphinecarboxylic acid, 1,1-diethoxy-, methyl ester, 1-oxide
CID 170573
Phosphinecarboxylic acid, bis(1-methylethoxy)-, methyl ester, oxide
CID 512111
Phosphinecarboxylic acid, butoxyhydroxy-, methyl ester, oxide
CID 512098
Phosphinecarboxylic acid, dimethoxy-, butyl ester, oxide
CID 512108
Sodium butyl methoxycarbonylphosphonate
CID 23679406
1-(Diethoxyphosphoryl)butyl acetate
CID 255354
Phosphonic acid, (2-(acetyloxy)ethyl)-, dipropyl ester
CID 217648
3-(Diethoxyphosphoryl)propyl acetate
CID 11064437
Methyl 2-(diethoxyphosphoryl)-propionate
CID 11401826
Ethyl 2-dibutoxyphosphorylacetate
CID 2232670
Dibutyl acetylphosphonate
CID 12635009

Frequently Asked Questions

What is the IUPAC name of methyl dibutoxyphosphorylformate?
The IUPAC name of methyl dibutoxyphosphorylformate (CID 512112) is methyl dibutoxyphosphorylformate.
What is the SMILES notation for methyl dibutoxyphosphorylformate?
The canonical SMILES for methyl dibutoxyphosphorylformate is CCCCOP(=O)(OCCCC)C(=O)OC.
What is the InChIKey of methyl dibutoxyphosphorylformate?
The InChIKey is HEGJQRZSAFDZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-4-6-8-14-16(12,10(11)13-3)15-9-7-5-2/h4-9H2,1-3H3.
What are the key properties of methyl dibutoxyphosphorylformate?
methyl dibutoxyphosphorylformate has a molecular weight of 252.25 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl dibutoxyphosphorylformate is sourced from PubChem (CID 512112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).