2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid

C16H31O7P — CID 23393491

IUPAC2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCCP(=O)(O)O
InChIInChI=1S/C16H31O7P/c1-8-16(7,13(18)22-9-10-24(19,20)21)11-15(5,6)12(17)23-14(2,3)4/h8-11H2,1-7H3,(H2,19,20,21)
InChIKeyGNNKRZZIIWWKRP-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.88
Rot. Bonds8

About 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid

2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid (PubChem CID 23393491) has the molecular formula C16H31O7P and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid.

Molecular Properties

Compound Name2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid
PubChem CID23393491
Molecular FormulaC16H31O7P
Molecular Weight366.39 g/mol
Exact Mass366.18
IUPAC Name2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCCP(=O)(O)O
InChIInChI=1S/C16H31O7P/c1-8-16(7,13(18)22-9-10-24(19,20)21)11-15(5,6)12(17)23-14(2,3)4/h8-11H2,1-7H3,(H2,19,20,21)
InChIKeyGNNKRZZIIWWKRP-UHFFFAOYSA-N
XLogP2.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
CID 89223123
1-O-(2-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid?
The IUPAC name of 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid (CID 23393491) is 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid.
What is the SMILES notation for 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid?
The canonical SMILES for 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OCCP(=O)(O)O.
What is the InChIKey of 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid?
The InChIKey is GNNKRZZIIWWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O7P/c1-8-16(7,13(18)22-9-10-24(19,20)21)11-15(5,6)12(17)23-14(2,3)4/h8-11H2,1-7H3,(H2,19,20,21).
What are the key properties of 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid?
2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid has a molecular weight of 366.39 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid is sourced from PubChem (CID 23393491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).