4-(2-hexyldecoxy)-4-oxobutanoic acid

C20H38O4 — CID 18612386

IUPAC4-(2-hexyldecoxy)-4-oxobutanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCC(=O)O
InChIInChI=1S/C20H38O4/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-24-20(23)16-15-19(21)22/h18H,3-17H2,1-2H3,(H,21,22)
InChIKeyBSMUVYMWAGLPCR-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.73
Rot. Bonds17

About 4-(2-hexyldecoxy)-4-oxobutanoic acid

4-(2-hexyldecoxy)-4-oxobutanoic acid (PubChem CID 18612386) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-(2-hexyldecoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hexyldecoxy)-4-oxobutanoic acid
PubChem CID18612386
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name4-(2-hexyldecoxy)-4-oxobutanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCC(=O)O
InChIInChI=1S/C20H38O4/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-24-20(23)16-15-19(21)22/h18H,3-17H2,1-2H3,(H,21,22)
InChIKeyBSMUVYMWAGLPCR-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899

Frequently Asked Questions

What is the IUPAC name of 4-(2-hexyldecoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-hexyldecoxy)-4-oxobutanoic acid (CID 18612386) is 4-(2-hexyldecoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hexyldecoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hexyldecoxy)-4-oxobutanoic acid is CCCCCCCCC(CCCCCC)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-hexyldecoxy)-4-oxobutanoic acid?
The InChIKey is BSMUVYMWAGLPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-24-20(23)16-15-19(21)22/h18H,3-17H2,1-2H3,(H,21,22).
What are the key properties of 4-(2-hexyldecoxy)-4-oxobutanoic acid?
4-(2-hexyldecoxy)-4-oxobutanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.73, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hexyldecoxy)-4-oxobutanoic acid is sourced from PubChem (CID 18612386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).