ethyl 4-methoxy-2-methylideneoctanoate

C12H22O3 — CID 12554876

IUPACethyl 4-methoxy-2-methylideneoctanoate
SMILESC=C(CC(CCCC)OC)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-11(14-4)9-10(3)12(13)15-6-2/h11H,3,5-9H2,1-2,4H3
InChIKeyRMMXLOYEWKDYNO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.70
Rot. Bonds8

About ethyl 4-methoxy-2-methylideneoctanoate

ethyl 4-methoxy-2-methylideneoctanoate (PubChem CID 12554876) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 4-methoxy-2-methylideneoctanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-2-methylideneoctanoate
PubChem CID12554876
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 4-methoxy-2-methylideneoctanoate
SMILESC=C(CC(CCCC)OC)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-11(14-4)9-10(3)12(13)15-6-2/h11H,3,5-9H2,1-2,4H3
InChIKeyRMMXLOYEWKDYNO-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Butyl-3-methylideneoxolan-2-one
CID 10820778
3-Methylidene-5-tridecyloxolan-2-one
CID 118708706
2(3H)-Furanone, dihydro-3-methylene-5-pentyl-
CID 10583238
3-Methylidene-5-undecyloxolan-2-one
CID 44265392
4-Octyl itaconate
CID 71360202
5,5'-(Butane-1,4-diyl)bis(3-methylideneoxolan-2-one)
CID 307267
5,5'-(Pentane-1,5-diyl)bis(3-methylideneoxolan-2-one)
CID 307268
5,5'-(Hexane-1,6-diyl)bis(3-methylideneoxolan-2-one)
CID 307269
2(3H)-Furanone, dihydro-3-methylene-5-propyl-
CID 10773065
2(3H)-Furanone, 5-hexyldihydro-3-methylene-
CID 10856134
Methyl 2-methylidenedecanoate
CID 12555036
Ethyl 2-methylenetridecanoate
CID 13661680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-2-methylideneoctanoate?
The IUPAC name of ethyl 4-methoxy-2-methylideneoctanoate (CID 12554876) is ethyl 4-methoxy-2-methylideneoctanoate.
What is the SMILES notation for ethyl 4-methoxy-2-methylideneoctanoate?
The canonical SMILES for ethyl 4-methoxy-2-methylideneoctanoate is C=C(CC(CCCC)OC)C(=O)OCC.
What is the InChIKey of ethyl 4-methoxy-2-methylideneoctanoate?
The InChIKey is RMMXLOYEWKDYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-11(14-4)9-10(3)12(13)15-6-2/h11H,3,5-9H2,1-2,4H3.
What are the key properties of ethyl 4-methoxy-2-methylideneoctanoate?
ethyl 4-methoxy-2-methylideneoctanoate has a molecular weight of 214.30 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2-methylideneoctanoate is sourced from PubChem (CID 12554876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).