(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid

C16H31O7P — CID 23462690

IUPAC(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid
SMILESCCOC(=O)CC(C)(C)C(CC)C(CC)(C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C16H31O7P/c1-7-12(15(5,6)11-13(17)22-9-3)16(8-2,24(19,20)21)14(18)23-10-4/h12H,7-11H2,1-6H3,(H2,19,20,21)
InChIKeyGANQBAHHOPIKGM-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.88
Rot. Bonds10

About (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid

(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid (PubChem CID 23462690) has the molecular formula C16H31O7P and a molecular weight of 366.39 g/mol. Its IUPAC name is (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid
PubChem CID23462690
Molecular FormulaC16H31O7P
Molecular Weight366.39 g/mol
Exact Mass366.18
IUPAC Name(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid
SMILESCCOC(=O)CC(C)(C)C(CC)C(CC)(C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C16H31O7P/c1-7-12(15(5,6)11-13(17)22-9-3)16(8-2,24(19,20)21)14(18)23-10-4/h12H,7-11H2,1-6H3,(H2,19,20,21)
InChIKeyGANQBAHHOPIKGM-UHFFFAOYSA-N
XLogP2.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
CID 54412153
[4-ethoxycarbonyl-3-(2-hydroxyhexoxycarbonyl)hexan-3-yl]phosphonic acid
CID 21393265
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate
CID 88660802
ethyl 3,3-bis(butan-2-ylperoxy)butanoate
CID 54439808
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid
CID 87798162

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid?
The IUPAC name of (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid (CID 23462690) is (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid.
What is the SMILES notation for (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid?
The canonical SMILES for (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid is CCOC(=O)CC(C)(C)C(CC)C(CC)(C(=O)OCC)P(=O)(O)O.
What is the InChIKey of (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid?
The InChIKey is GANQBAHHOPIKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O7P/c1-7-12(15(5,6)11-13(17)22-9-3)16(8-2,24(19,20)21)14(18)23-10-4/h12H,7-11H2,1-6H3,(H2,19,20,21).
What are the key properties of (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid?
(7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid has a molecular weight of 366.39 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-3-ethoxycarbonyl-4-ethyl-5,5-dimethyl-7-oxoheptan-3-yl)phosphonic acid is sourced from PubChem (CID 23462690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).