dimethyl (2E)-2-hexylidene-3-methylbutanedioate

C13H22O4 — CID 6476046

IUPACdimethyl (2E)-2-hexylidene-3-methylbutanedioate
SMILESCCCCC/C=C(/C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C13H22O4/c1-5-6-7-8-9-11(13(15)17-4)10(2)12(14)16-3/h9-10H,5-8H2,1-4H3/b11-9+
InChIKeyCWJXSRWHMIGNRB-PKNBQFBNSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds7

About dimethyl (2E)-2-hexylidene-3-methylbutanedioate

dimethyl (2E)-2-hexylidene-3-methylbutanedioate (PubChem CID 6476046) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl (2E)-2-hexylidene-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-hexylidene-3-methylbutanedioate
PubChem CID6476046
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl (2E)-2-hexylidene-3-methylbutanedioate
SMILESCCCCC/C=C(/C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C13H22O4/c1-5-6-7-8-9-11(13(15)17-4)10(2)12(14)16-3/h9-10H,5-8H2,1-4H3/b11-9+
InChIKeyCWJXSRWHMIGNRB-PKNBQFBNSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
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 (2E)-2-hexylidene-3-methylbutanedioate?
The IUPAC name of dimethyl (2E)-2-hexylidene-3-methylbutanedioate (CID 6476046) is dimethyl (2E)-2-hexylidene-3-methylbutanedioate.
What is the SMILES notation for dimethyl (2E)-2-hexylidene-3-methylbutanedioate?
The canonical SMILES for dimethyl (2E)-2-hexylidene-3-methylbutanedioate is CCCCC/C=C(/C(=O)OC)C(C)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-hexylidene-3-methylbutanedioate?
The InChIKey is CWJXSRWHMIGNRB-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-8-9-11(13(15)17-4)10(2)12(14)16-3/h9-10H,5-8H2,1-4H3/b11-9+.
What are the key properties of dimethyl (2E)-2-hexylidene-3-methylbutanedioate?
dimethyl (2E)-2-hexylidene-3-methylbutanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-hexylidene-3-methylbutanedioate is sourced from PubChem (CID 6476046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).