(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid

C17H35O5P — CID 87375478

IUPAC(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)CP(=O)(O)O
InChIInChI=1S/C17H35O5P/c1-4-7-8-9-10-11-12-13-14-22-16(18)17(5-2,6-3)15-23(19,20)21/h4-15H2,1-3H3,(H2,19,20,21)
InChIKeyRIGDXHIXSMLSSN-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.65
Rot. Bonds14

About (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid

(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid (PubChem CID 87375478) has the molecular formula C17H35O5P and a molecular weight of 350.44 g/mol. Its IUPAC name is (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid.

Molecular Properties

Compound Name(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
PubChem CID87375478
Molecular FormulaC17H35O5P
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Name(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)CP(=O)(O)O
InChIInChI=1S/C17H35O5P/c1-4-7-8-9-10-11-12-13-14-22-16(18)17(5-2,6-3)15-23(19,20)21/h4-15H2,1-3H3,(H2,19,20,21)
InChIKeyRIGDXHIXSMLSSN-UHFFFAOYSA-N
XLogP4.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.65
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

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
(3-dodecoxycarbonyl-3-ethylpentan-2-yl)phosphonic acid
CID 87376737
octyl 2,2-dioctyldecanoate
CID 90110447
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576

Frequently Asked Questions

What is the IUPAC name of (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid?
The IUPAC name of (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid (CID 87375478) is (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid.
What is the SMILES notation for (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid?
The canonical SMILES for (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid is CCCCCCCCCCOC(=O)C(CC)(CC)CP(=O)(O)O.
What is the InChIKey of (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid?
The InChIKey is RIGDXHIXSMLSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O5P/c1-4-7-8-9-10-11-12-13-14-22-16(18)17(5-2,6-3)15-23(19,20)21/h4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid?
(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid has a molecular weight of 350.44 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxycarbonyl-2-ethylbutyl)phosphonic acid is sourced from PubChem (CID 87375478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).