4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid

C17H30O6 — CID 88551530

IUPAC4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
SMILESCCCCCC(C)(CC)C(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C17H30O6/c1-4-6-7-11-17(3,5-2)16(21)23-13-8-12-22-15(20)10-9-14(18)19/h4-13H2,1-3H3,(H,18,19)
InChIKeyVTPBTPKIUGZROD-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.32
Rot. Bonds13

About 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid

4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid (PubChem CID 88551530) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
PubChem CID88551530
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
SMILESCCCCCC(C)(CC)C(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C17H30O6/c1-4-6-7-11-17(3,5-2)16(21)23-13-8-12-22-15(20)10-9-14(18)19/h4-13H2,1-3H3,(H,18,19)
InChIKeyVTPBTPKIUGZROD-UHFFFAOYSA-N
XLogP3.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
CID 174518027
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
CID 172796550
CID 172796550
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid (CID 88551530) is 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid is CCCCCC(C)(CC)C(=O)OCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid?
The InChIKey is VTPBTPKIUGZROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-4-6-7-11-17(3,5-2)16(21)23-13-8-12-22-15(20)10-9-14(18)19/h4-13H2,1-3H3,(H,18,19).
What are the key properties of 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid?
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid has a molecular weight of 330.42 g/mol, XLogP of 3.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 88551530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).