4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid

C17H32O5 — CID 157076376

IUPAC4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid
SMILESCCCCCCCCC(C)COCCOC(=O)CCC(=O)O
InChIInChI=1S/C17H32O5/c1-3-4-5-6-7-8-9-15(2)14-21-12-13-22-17(20)11-10-16(18)19/h15H,3-14H2,1-2H3,(H,18,19)
InChIKeyADACXKVRRILVCN-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.80
Rot. Bonds15

About 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid

4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid (PubChem CID 157076376) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid
PubChem CID157076376
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid
SMILESCCCCCCCCC(C)COCCOC(=O)CCC(=O)O
InChIInChI=1S/C17H32O5/c1-3-4-5-6-7-8-9-15(2)14-21-12-13-22-17(20)11-10-16(18)19/h15H,3-14H2,1-2H3,(H,18,19)
InChIKeyADACXKVRRILVCN-UHFFFAOYSA-N
XLogP3.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecanoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 162774593
bis(2-methylnonyl) butanedioate
CID 87342717
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid
CID 155153463
nonyl 4-methyldodecanoate
CID 135391572
bis(3-methyltetradecyl) hexanedioate
CID 177339640
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
2-methylundecyl undecanoate
CID 71429255
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
octadecyl 5-methyl-6-[2-[2-[(3-octadecoxy-3-oxopropyl)amino]propoxy]ethoxy]hexanoate
CID 167616345

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid (CID 157076376) is 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid is CCCCCCCCC(C)COCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid?
The InChIKey is ADACXKVRRILVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-3-4-5-6-7-8-9-15(2)14-21-12-13-22-17(20)11-10-16(18)19/h15H,3-14H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid?
4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 316.44 g/mol, XLogP of 3.80, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 157076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).