dimethyl (E)-hex-2-enedioate

C8H12O4 — CID 5372577

IUPACdimethyl (E)-hex-2-enedioate
SMILESCOC(=O)/C=C/CCC(=O)OC
InChIInChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyQPFMISCWBTXLFC-HWKANZROSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About dimethyl (E)-hex-2-enedioate

dimethyl (E)-hex-2-enedioate (PubChem CID 5372577) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl (E)-hex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-hex-2-enedioate
PubChem CID5372577
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl (E)-hex-2-enedioate
SMILESCOC(=O)/C=C/CCC(=O)OC
InChIInChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyQPFMISCWBTXLFC-HWKANZROSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
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)-hex-2-enedioate?
The IUPAC name of dimethyl (E)-hex-2-enedioate (CID 5372577) is dimethyl (E)-hex-2-enedioate.
What is the SMILES notation for dimethyl (E)-hex-2-enedioate?
The canonical SMILES for dimethyl (E)-hex-2-enedioate is COC(=O)/C=C/CCC(=O)OC.
What is the InChIKey of dimethyl (E)-hex-2-enedioate?
The InChIKey is QPFMISCWBTXLFC-HWKANZROSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of dimethyl (E)-hex-2-enedioate?
dimethyl (E)-hex-2-enedioate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-hex-2-enedioate is sourced from PubChem (CID 5372577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).