(2-methyl-3-oxopropyl) octadecanoate

C22H42O3 — CID 87673039

IUPAC(2-methyl-3-oxopropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)C=O
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-20-21(2)19-23/h19,21H,3-18,20H2,1-2H3
InChIKeyORNIOKBBIALXMW-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.63
Rot. Bonds19

About (2-methyl-3-oxopropyl) octadecanoate

(2-methyl-3-oxopropyl) octadecanoate (PubChem CID 87673039) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (2-methyl-3-oxopropyl) octadecanoate.

Molecular Properties

Compound Name(2-methyl-3-oxopropyl) octadecanoate
PubChem CID87673039
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(2-methyl-3-oxopropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)C=O
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-20-21(2)19-23/h19,21H,3-18,20H2,1-2H3
InChIKeyORNIOKBBIALXMW-UHFFFAOYSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-methylundecyl undecanoate
CID 71429255
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopropyl) octadecanoate?
The IUPAC name of (2-methyl-3-oxopropyl) octadecanoate (CID 87673039) is (2-methyl-3-oxopropyl) octadecanoate.
What is the SMILES notation for (2-methyl-3-oxopropyl) octadecanoate?
The canonical SMILES for (2-methyl-3-oxopropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)C=O.
What is the InChIKey of (2-methyl-3-oxopropyl) octadecanoate?
The InChIKey is ORNIOKBBIALXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-20-21(2)19-23/h19,21H,3-18,20H2,1-2H3.
What are the key properties of (2-methyl-3-oxopropyl) octadecanoate?
(2-methyl-3-oxopropyl) octadecanoate has a molecular weight of 354.58 g/mol, XLogP of 6.63, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopropyl) octadecanoate is sourced from PubChem (CID 87673039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).