methyl 2-oxoheptadecanoate

C18H34O3 — CID 10494340

IUPACmethyl 2-oxoheptadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-2/h3-16H2,1-2H3
InChIKeyWLODXDNVJURPHO-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.21
Rot. Bonds15

About methyl 2-oxoheptadecanoate

methyl 2-oxoheptadecanoate (PubChem CID 10494340) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is methyl 2-oxoheptadecanoate.

Molecular Properties

Compound Namemethyl 2-oxoheptadecanoate
PubChem CID10494340
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namemethyl 2-oxoheptadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-2/h3-16H2,1-2H3
InChIKeyWLODXDNVJURPHO-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl Palmitate
CID 8181
Methyl Stearate
CID 8201
Methyl Pentadecanoate
CID 23518
Methyl behenate
CID 13584
Methyl margarate
CID 15609
Methyl arachidate
CID 14259
Methyl Pentacosanoate
CID 41431
Dimethyl octadecanedioate
CID 566760
Methyl triacontanate
CID 12400
Methyl nonadecan-1-oate
CID 15610
Methyl Hexacosanoate
CID 22048
Methyl henicosaneate
CID 22434

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxoheptadecanoate?
The IUPAC name of methyl 2-oxoheptadecanoate (CID 10494340) is methyl 2-oxoheptadecanoate.
What is the SMILES notation for methyl 2-oxoheptadecanoate?
The canonical SMILES for methyl 2-oxoheptadecanoate is CCCCCCCCCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxoheptadecanoate?
The InChIKey is WLODXDNVJURPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21-2/h3-16H2,1-2H3.
What are the key properties of methyl 2-oxoheptadecanoate?
methyl 2-oxoheptadecanoate has a molecular weight of 298.47 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxoheptadecanoate is sourced from PubChem (CID 10494340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).