3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid

C18H32O4 — CID 176969552

IUPAC3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid
SMILESCCCCCCCCC(=O)OCC(CC(=O)O)CC1CCC1
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-11-18(21)22-14-16(13-17(19)20)12-15-9-8-10-15/h15-16H,2-14H2,1H3,(H,19,20)
InChIKeyPIZLHBCJFXCZNN-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.56
Rot. Bonds13

About 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid

3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid (PubChem CID 176969552) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid
PubChem CID176969552
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid
SMILESCCCCCCCCC(=O)OCC(CC(=O)O)CC1CCC1
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-11-18(21)22-14-16(13-17(19)20)12-15-9-8-10-15/h15-16H,2-14H2,1H3,(H,19,20)
InChIKeyPIZLHBCJFXCZNN-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.56
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

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
cyclobutylmethyl octanoate
CID 176885511
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
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
cycloheptylmethyl tridecanoate
CID 54548120
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid?
The IUPAC name of 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid (CID 176969552) is 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid.
What is the SMILES notation for 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid?
The canonical SMILES for 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid is CCCCCCCCC(=O)OCC(CC(=O)O)CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid?
The InChIKey is PIZLHBCJFXCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-11-18(21)22-14-16(13-17(19)20)12-15-9-8-10-15/h15-16H,2-14H2,1H3,(H,19,20).
What are the key properties of 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid?
3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid is sourced from PubChem (CID 176969552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).