butyl 2-phosphoroso-2-propylpentanoate

C12H23O3P — CID 174569250

IUPACbutyl 2-phosphoroso-2-propylpentanoate
SMILESCCCCOC(=O)C(CCC)(CCC)P=O
InChIInChI=1S/C12H23O3P/c1-4-7-10-15-11(13)12(16-14,8-5-2)9-6-3/h4-10H2,1-3H3
InChIKeyHSJAYXBRAAZKDQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.96
Rot. Bonds9

About butyl 2-phosphoroso-2-propylpentanoate

butyl 2-phosphoroso-2-propylpentanoate (PubChem CID 174569250) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is butyl 2-phosphoroso-2-propylpentanoate.

Molecular Properties

Compound Namebutyl 2-phosphoroso-2-propylpentanoate
PubChem CID174569250
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Namebutyl 2-phosphoroso-2-propylpentanoate
SMILESCCCCOC(=O)C(CCC)(CCC)P=O
InChIInChI=1S/C12H23O3P/c1-4-7-10-15-11(13)12(16-14,8-5-2)9-6-3/h4-10H2,1-3H3
InChIKeyHSJAYXBRAAZKDQ-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 2-iodo-2-methylpropanoate
CID 87865989
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
heptyl 2,2-dimethylpentanoate
CID 138486216
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
pentyl 2-ethyl-2-hydroxypentanoate
CID 174930483

Frequently Asked Questions

What is the IUPAC name of butyl 2-phosphoroso-2-propylpentanoate?
The IUPAC name of butyl 2-phosphoroso-2-propylpentanoate (CID 174569250) is butyl 2-phosphoroso-2-propylpentanoate.
What is the SMILES notation for butyl 2-phosphoroso-2-propylpentanoate?
The canonical SMILES for butyl 2-phosphoroso-2-propylpentanoate is CCCCOC(=O)C(CCC)(CCC)P=O.
What is the InChIKey of butyl 2-phosphoroso-2-propylpentanoate?
The InChIKey is HSJAYXBRAAZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-4-7-10-15-11(13)12(16-14,8-5-2)9-6-3/h4-10H2,1-3H3.
What are the key properties of butyl 2-phosphoroso-2-propylpentanoate?
butyl 2-phosphoroso-2-propylpentanoate has a molecular weight of 246.29 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-phosphoroso-2-propylpentanoate is sourced from PubChem (CID 174569250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).