1-dibutoxyphosphorylethanone

C10H21O4P — CID 12635009

IUPAC1-dibutoxyphosphorylethanone
SMILESCCCCOP(=O)(OCCCC)C(C)=O
InChIInChI=1S/C10H21O4P/c1-4-6-8-13-15(12,10(3)11)14-9-7-5-2/h4-9H2,1-3H3
InChIKeyRWHDZCLBNNYAHJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP3.36
Rot. Bonds9

About 1-dibutoxyphosphorylethanone

1-dibutoxyphosphorylethanone (PubChem CID 12635009) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-dibutoxyphosphorylethanone.

Molecular Properties

Compound Name1-dibutoxyphosphorylethanone
PubChem CID12635009
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name1-dibutoxyphosphorylethanone
SMILESCCCCOP(=O)(OCCCC)C(C)=O
InChIInChI=1S/C10H21O4P/c1-4-6-8-13-15(12,10(3)11)14-9-7-5-2/h4-9H2,1-3H3
InChIKeyRWHDZCLBNNYAHJ-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Tributyl Phosphate
CID 31357
Dibutyl hydrogen phosphite
CID 6327349
Dibutyl phosphate
CID 7881
Dibutyl butylphosphonate
CID 6539
Tripropyl phosphate
CID 10546
Dibutyl propylphosphonate
CID 99440
Phosphoric acid, butyl diethyl ester
CID 75956
Dibutyl methylphosphonate
CID 16994
Diethyl acetylphosphonate
CID 522997
Phosphoric acid, dibutyl ester, sodium salt (1:1)
CID 23678411
Phosphoric acid, dibutyl ester, potassium salt (1:1)
CID 23672341
Butyl hydrogen acetylphosphonate
CID 76685170

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphorylethanone?
The IUPAC name of 1-dibutoxyphosphorylethanone (CID 12635009) is 1-dibutoxyphosphorylethanone.
What is the SMILES notation for 1-dibutoxyphosphorylethanone?
The canonical SMILES for 1-dibutoxyphosphorylethanone is CCCCOP(=O)(OCCCC)C(C)=O.
What is the InChIKey of 1-dibutoxyphosphorylethanone?
The InChIKey is RWHDZCLBNNYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4P/c1-4-6-8-13-15(12,10(3)11)14-9-7-5-2/h4-9H2,1-3H3.
What are the key properties of 1-dibutoxyphosphorylethanone?
1-dibutoxyphosphorylethanone has a molecular weight of 236.25 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphorylethanone is sourced from PubChem (CID 12635009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).