methyl 2-acetyloctadecanoate

C21H40O3 — CID 88766742

IUPACmethyl 2-acetyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C21H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)22)21(23)24-3/h20H,4-18H2,1-3H3
InChIKeyLXMXPMWAKBVBFQ-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.24
Rot. Bonds17

About methyl 2-acetyloctadecanoate

methyl 2-acetyloctadecanoate (PubChem CID 88766742) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is methyl 2-acetyloctadecanoate.

Molecular Properties

Compound Namemethyl 2-acetyloctadecanoate
PubChem CID88766742
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namemethyl 2-acetyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C21H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)22)21(23)24-3/h20H,4-18H2,1-3H3
InChIKeyLXMXPMWAKBVBFQ-UHFFFAOYSA-N
XLogP6.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecylpropanedioate
CID 158514957
ethyl 2-acetyltridecanoate
CID 539486
acetyl 2-acetyldodecanoate
CID 18547339
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
ethenyl 2-acetyloctadecanoate
CID 140533997
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
2-acetyloctanethioamide
CID 141048820

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloctadecanoate?
The IUPAC name of methyl 2-acetyloctadecanoate (CID 88766742) is methyl 2-acetyloctadecanoate.
What is the SMILES notation for methyl 2-acetyloctadecanoate?
The canonical SMILES for methyl 2-acetyloctadecanoate is CCCCCCCCCCCCCCCCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyloctadecanoate?
The InChIKey is LXMXPMWAKBVBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)22)21(23)24-3/h20H,4-18H2,1-3H3.
What are the key properties of methyl 2-acetyloctadecanoate?
methyl 2-acetyloctadecanoate has a molecular weight of 340.55 g/mol, XLogP of 6.24, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloctadecanoate is sourced from PubChem (CID 88766742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).