methyl (E)-9-oxodec-2-enoate

C11H18O3 — CID 10856447

IUPACmethyl (E)-9-oxodec-2-enoate
SMILESCOC(=O)/C=C/CCCCCC(C)=O
InChIInChI=1S/C11H18O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h7,9H,3-6,8H2,1-2H3/b9-7+
InChIKeyHMAOBTJERLDAIN-VQHVLOKHSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds7

About methyl (E)-9-oxodec-2-enoate

methyl (E)-9-oxodec-2-enoate (PubChem CID 10856447) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-9-oxodec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-9-oxodec-2-enoate
PubChem CID10856447
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-9-oxodec-2-enoate
SMILESCOC(=O)/C=C/CCCCCC(C)=O
InChIInChI=1S/C11H18O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h7,9H,3-6,8H2,1-2H3/b9-7+
InChIKeyHMAOBTJERLDAIN-VQHVLOKHSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl dec-2-enoate
CID 81834
Methyl 2-decenoate
CID 5368064
2-Dodecenoic acid, methyl ester, (2E)-
CID 637723
Appenolide A
CID 6436279
9-Oxo-2-decenoic acid, (2E)-
CID 1713086
10-Oxo-11-octadecen-13-olide
CID 9882599
cis-9-Oxo-2-decenoic acid
CID 1713084
(E)-Methyl 3-(3-oxocyclohex-1-en-1-yl)acrylate
CID 11423929
Patulolide A
CID 6438683
Patulolide B
CID 6444101
Methyl 2-undecenoate
CID 6429220
Decenoic acid, 5-oxo-, methyl ester
CID 6441354

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-oxodec-2-enoate?
The IUPAC name of methyl (E)-9-oxodec-2-enoate (CID 10856447) is methyl (E)-9-oxodec-2-enoate.
What is the SMILES notation for methyl (E)-9-oxodec-2-enoate?
The canonical SMILES for methyl (E)-9-oxodec-2-enoate is COC(=O)/C=C/CCCCCC(C)=O.
What is the InChIKey of methyl (E)-9-oxodec-2-enoate?
The InChIKey is HMAOBTJERLDAIN-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h7,9H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-9-oxodec-2-enoate?
methyl (E)-9-oxodec-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-oxodec-2-enoate is sourced from PubChem (CID 10856447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).