dimethyl (E)-2,5-dimethylhex-2-enedioate

C10H16O4 — CID 5367626

IUPACdimethyl (E)-2,5-dimethylhex-2-enedioate
SMILESCOC(=O)/C(C)=C/CC(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyZXXDDSPXEBOXDR-FNORWQNLSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About dimethyl (E)-2,5-dimethylhex-2-enedioate

dimethyl (E)-2,5-dimethylhex-2-enedioate (PubChem CID 5367626) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl (E)-2,5-dimethylhex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,5-dimethylhex-2-enedioate
PubChem CID5367626
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl (E)-2,5-dimethylhex-2-enedioate
SMILESCOC(=O)/C(C)=C/CC(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyZXXDDSPXEBOXDR-FNORWQNLSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,5-dimethylhex-2-enedioate?
The IUPAC name of dimethyl (E)-2,5-dimethylhex-2-enedioate (CID 5367626) is dimethyl (E)-2,5-dimethylhex-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,5-dimethylhex-2-enedioate?
The canonical SMILES for dimethyl (E)-2,5-dimethylhex-2-enedioate is COC(=O)/C(C)=C/CC(C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2,5-dimethylhex-2-enedioate?
The InChIKey is ZXXDDSPXEBOXDR-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h5,8H,6H2,1-4H3/b7-5+.
What are the key properties of dimethyl (E)-2,5-dimethylhex-2-enedioate?
dimethyl (E)-2,5-dimethylhex-2-enedioate 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 (E)-2,5-dimethylhex-2-enedioate is sourced from PubChem (CID 5367626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).