methyl (2Z)-2-ethylidene-5-oxodecanoate

C13H22O3 — CID 135001287

IUPACmethyl (2Z)-2-ethylidene-5-oxodecanoate
SMILESC/C=C(/CCC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-12(14)10-9-11(5-2)13(15)16-3/h5H,4,6-10H2,1-3H3/b11-5-
InChIKeyYOTNORPIKMYPSM-WZUFQYTHSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds8

About methyl (2Z)-2-ethylidene-5-oxodecanoate

methyl (2Z)-2-ethylidene-5-oxodecanoate (PubChem CID 135001287) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (2Z)-2-ethylidene-5-oxodecanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-ethylidene-5-oxodecanoate
PubChem CID135001287
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (2Z)-2-ethylidene-5-oxodecanoate
SMILESC/C=C(/CCC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-12(14)10-9-11(5-2)13(15)16-3/h5H,4,6-10H2,1-3H3/b11-5-
InChIKeyYOTNORPIKMYPSM-WZUFQYTHSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
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 cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Reticulatamone
CID 85315312
(5E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-diene-4,11-dione
CID 155547395
3-Hexylfuran-2,5-dione
CID 15882442
Dimethyl 2-decenedioate
CID 5463644
Methyl 5-oxocyclopent-1-ene-1-heptanoate
CID 2777884
Dimethyl decendioate
CID 523493
Dimethyl traumatate
CID 5362710
Methyl 1-cycloheptene-1-carboxylate
CID 565412
Methyl 3-oxocyclopent-1-enecarboxylate
CID 11029917
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-ethylidene-5-oxodecanoate?
The IUPAC name of methyl (2Z)-2-ethylidene-5-oxodecanoate (CID 135001287) is methyl (2Z)-2-ethylidene-5-oxodecanoate.
What is the SMILES notation for methyl (2Z)-2-ethylidene-5-oxodecanoate?
The canonical SMILES for methyl (2Z)-2-ethylidene-5-oxodecanoate is C/C=C(/CCC(=O)CCCCC)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-ethylidene-5-oxodecanoate?
The InChIKey is YOTNORPIKMYPSM-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-7-8-12(14)10-9-11(5-2)13(15)16-3/h5H,4,6-10H2,1-3H3/b11-5-.
What are the key properties of methyl (2Z)-2-ethylidene-5-oxodecanoate?
methyl (2Z)-2-ethylidene-5-oxodecanoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-ethylidene-5-oxodecanoate is sourced from PubChem (CID 135001287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).