(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid

C12H25O5P — CID 87358970

IUPAC(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
SMILESCCCCOC(=O)CC(C)(CCCC)P(=O)(O)O
InChIInChI=1S/C12H25O5P/c1-4-6-8-12(3,18(14,15)16)10-11(13)17-9-7-5-2/h4-10H2,1-3H3,(H2,14,15,16)
InChIKeyCXFICICTMWEVGY-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.85
Rot. Bonds9

About (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid

(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid (PubChem CID 87358970) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
PubChem CID87358970
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Name(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
SMILESCCCCOC(=O)CC(C)(CCCC)P(=O)(O)O
InChIInChI=1S/C12H25O5P/c1-4-6-8-12(3,18(14,15)16)10-11(13)17-9-7-5-2/h4-10H2,1-3H3,(H2,14,15,16)
InChIKeyCXFICICTMWEVGY-UHFFFAOYSA-N
XLogP2.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
CID 87358108
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dibutylheptanoate
CID 87595371
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
CID 54294843
pentyl 3-amino-3-methylbutanoate
CID 64701395
2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
(2-butoxy-2-oxoethyl)-ethylphosphinic acid
CID 141259746
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
butyl 5-amino-3,3-dimethyl-4-oxopentanoate;hydrochloride
CID 22253134

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid?
The IUPAC name of (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid (CID 87358970) is (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid.
What is the SMILES notation for (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid?
The canonical SMILES for (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid is CCCCOC(=O)CC(C)(CCCC)P(=O)(O)O.
What is the InChIKey of (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid?
The InChIKey is CXFICICTMWEVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-4-6-8-12(3,18(14,15)16)10-11(13)17-9-7-5-2/h4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid?
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid has a molecular weight of 280.30 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid is sourced from PubChem (CID 87358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).