diethyl (Z)-2-heptyl-3-methylbut-2-enedioate

C16H28O4 — CID 88549629

IUPACdiethyl (Z)-2-heptyl-3-methylbut-2-enedioate
SMILESCCCCCCC/C(C(=O)OCC)=C(\C)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-8-9-10-11-12-14(16(18)20-7-3)13(4)15(17)19-6-2/h5-12H2,1-4H3/b14-13-
InChIKeyUXPRYVDXIHHBOK-YPKPFQOOSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds10

About diethyl (Z)-2-heptyl-3-methylbut-2-enedioate

diethyl (Z)-2-heptyl-3-methylbut-2-enedioate (PubChem CID 88549629) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is diethyl (Z)-2-heptyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-heptyl-3-methylbut-2-enedioate
PubChem CID88549629
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namediethyl (Z)-2-heptyl-3-methylbut-2-enedioate
SMILESCCCCCCC/C(C(=O)OCC)=C(\C)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-8-9-10-11-12-14(16(18)20-7-3)13(4)15(17)19-6-2/h5-12H2,1-4H3/b14-13-
InChIKeyUXPRYVDXIHHBOK-YPKPFQOOSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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 diethyl (Z)-2-heptyl-3-methylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-heptyl-3-methylbut-2-enedioate (CID 88549629) is diethyl (Z)-2-heptyl-3-methylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-heptyl-3-methylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-heptyl-3-methylbut-2-enedioate is CCCCCCC/C(C(=O)OCC)=C(\C)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-heptyl-3-methylbut-2-enedioate?
The InChIKey is UXPRYVDXIHHBOK-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-8-9-10-11-12-14(16(18)20-7-3)13(4)15(17)19-6-2/h5-12H2,1-4H3/b14-13-.
What are the key properties of diethyl (Z)-2-heptyl-3-methylbut-2-enedioate?
diethyl (Z)-2-heptyl-3-methylbut-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-heptyl-3-methylbut-2-enedioate is sourced from PubChem (CID 88549629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).