dimethyl 2-methylidene-3-octylbutanedioate

C15H26O4 — CID 11265708

IUPACdimethyl 2-methylidene-3-octylbutanedioate
SMILESC=C(C(=O)OC)C(CCCCCCCC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h13H,2,5-11H2,1,3-4H3
InChIKeyCTMXQTVXPMQYCO-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds10

About dimethyl 2-methylidene-3-octylbutanedioate

dimethyl 2-methylidene-3-octylbutanedioate (PubChem CID 11265708) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-octylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-octylbutanedioate
PubChem CID11265708
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namedimethyl 2-methylidene-3-octylbutanedioate
SMILESC=C(C(=O)OC)C(CCCCCCCC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h13H,2,5-11H2,1,3-4H3
InChIKeyCTMXQTVXPMQYCO-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-octylbutanedioate?
The IUPAC name of dimethyl 2-methylidene-3-octylbutanedioate (CID 11265708) is dimethyl 2-methylidene-3-octylbutanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-octylbutanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-octylbutanedioate is C=C(C(=O)OC)C(CCCCCCCC)C(=O)OC.
What is the InChIKey of dimethyl 2-methylidene-3-octylbutanedioate?
The InChIKey is CTMXQTVXPMQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h13H,2,5-11H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-octylbutanedioate?
dimethyl 2-methylidene-3-octylbutanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-octylbutanedioate is sourced from PubChem (CID 11265708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).