methyl 6-oxoundecanoate

C12H22O3 — CID 12920411

IUPACmethyl 6-oxoundecanoate
SMILESCCCCCC(=O)CCCCC(=O)OC
InChIInChI=1S/C12H22O3/c1-3-4-5-8-11(13)9-6-7-10-12(14)15-2/h3-10H2,1-2H3
InChIKeyAKDVORJUAWJEMP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds9

About methyl 6-oxoundecanoate

methyl 6-oxoundecanoate (PubChem CID 12920411) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 6-oxoundecanoate.

Molecular Properties

Compound Namemethyl 6-oxoundecanoate
PubChem CID12920411
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 6-oxoundecanoate
SMILESCCCCCC(=O)CCCCC(=O)OC
InChIInChI=1S/C12H22O3/c1-3-4-5-8-11(13)9-6-7-10-12(14)15-2/h3-10H2,1-2H3
InChIKeyAKDVORJUAWJEMP-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxoundecanoate?
The IUPAC name of methyl 6-oxoundecanoate (CID 12920411) is methyl 6-oxoundecanoate.
What is the SMILES notation for methyl 6-oxoundecanoate?
The canonical SMILES for methyl 6-oxoundecanoate is CCCCCC(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-oxoundecanoate?
The InChIKey is AKDVORJUAWJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-8-11(13)9-6-7-10-12(14)15-2/h3-10H2,1-2H3.
What are the key properties of methyl 6-oxoundecanoate?
methyl 6-oxoundecanoate has a molecular weight of 214.30 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxoundecanoate is sourced from PubChem (CID 12920411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).