methyl 2-oxoundec-10-enoate

C12H20O3 — CID 163362437

IUPACmethyl 2-oxoundec-10-enoate
SMILESC=CCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-10-11(13)12(14)15-2/h3H,1,4-10H2,2H3
InChIKeyIQQVGWCYNZKEKL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds9

About methyl 2-oxoundec-10-enoate

methyl 2-oxoundec-10-enoate (PubChem CID 163362437) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-oxoundec-10-enoate.

Molecular Properties

Compound Namemethyl 2-oxoundec-10-enoate
PubChem CID163362437
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-oxoundec-10-enoate
SMILESC=CCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-10-11(13)12(14)15-2/h3H,1,4-10H2,2H3
InChIKeyIQQVGWCYNZKEKL-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-diazoundec-10-enoate
CID 85085698
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
cobalt;undec-10-enoate
CID 160733678
methyl 7-amino-2,7-dioxoheptanoate
CID 146281507
tricosa-1,22-dien-12-one
CID 86210796
methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
CID 134979438
2-methoxyocta-1,7-diene
CID 16726270
iron(2+);bis(undec-10-enoate)
CID 89315244
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
octadec-17-enoic acid
CID 5312444

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxoundec-10-enoate?
The IUPAC name of methyl 2-oxoundec-10-enoate (CID 163362437) is methyl 2-oxoundec-10-enoate.
What is the SMILES notation for methyl 2-oxoundec-10-enoate?
The canonical SMILES for methyl 2-oxoundec-10-enoate is C=CCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxoundec-10-enoate?
The InChIKey is IQQVGWCYNZKEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-10-11(13)12(14)15-2/h3H,1,4-10H2,2H3.
What are the key properties of methyl 2-oxoundec-10-enoate?
methyl 2-oxoundec-10-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxoundec-10-enoate is sourced from PubChem (CID 163362437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).