dimethyl (2E)-2-ethylidene-3-methylpentanedioate

C10H16O4 — CID 12716291

IUPACdimethyl (2E)-2-ethylidene-3-methylpentanedioate
SMILESC/C=C(/C(=O)OC)C(C)CC(=O)OC
InChIInChI=1S/C10H16O4/c1-5-8(10(12)14-4)7(2)6-9(11)13-3/h5,7H,6H2,1-4H3/b8-5+
InChIKeyOGVTZHQTULAOKG-VMPITWQZSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About dimethyl (2E)-2-ethylidene-3-methylpentanedioate

dimethyl (2E)-2-ethylidene-3-methylpentanedioate (PubChem CID 12716291) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl (2E)-2-ethylidene-3-methylpentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-ethylidene-3-methylpentanedioate
PubChem CID12716291
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl (2E)-2-ethylidene-3-methylpentanedioate
SMILESC/C=C(/C(=O)OC)C(C)CC(=O)OC
InChIInChI=1S/C10H16O4/c1-5-8(10(12)14-4)7(2)6-9(11)13-3/h5,7H,6H2,1-4H3/b8-5+
InChIKeyOGVTZHQTULAOKG-VMPITWQZSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-ethylidene-3-methylpentanedioate?
The IUPAC name of dimethyl (2E)-2-ethylidene-3-methylpentanedioate (CID 12716291) is dimethyl (2E)-2-ethylidene-3-methylpentanedioate.
What is the SMILES notation for dimethyl (2E)-2-ethylidene-3-methylpentanedioate?
The canonical SMILES for dimethyl (2E)-2-ethylidene-3-methylpentanedioate is C/C=C(/C(=O)OC)C(C)CC(=O)OC.
What is the InChIKey of dimethyl (2E)-2-ethylidene-3-methylpentanedioate?
The InChIKey is OGVTZHQTULAOKG-VMPITWQZSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-8(10(12)14-4)7(2)6-9(11)13-3/h5,7H,6H2,1-4H3/b8-5+.
What are the key properties of dimethyl (2E)-2-ethylidene-3-methylpentanedioate?
dimethyl (2E)-2-ethylidene-3-methylpentanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-ethylidene-3-methylpentanedioate is sourced from PubChem (CID 12716291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).