dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate

C14H24O4 — CID 88550058

IUPACdimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
SMILESCCCC/C(C(=O)OC)=C(\CC(C)C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-6-7-8-11(13(15)17-4)12(9-10(2)3)14(16)18-5/h10H,6-9H2,1-5H3/b12-11-
InChIKeyLEAYBHGINZPZDK-QXMHVHEDSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds7

About dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate

dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate (PubChem CID 88550058) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
PubChem CID88550058
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
SMILESCCCC/C(C(=O)OC)=C(\CC(C)C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-6-7-8-11(13(15)17-4)12(9-10(2)3)14(16)18-5/h10H,6-9H2,1-5H3/b12-11-
InChIKeyLEAYBHGINZPZDK-QXMHVHEDSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
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 (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate (CID 88550058) is dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate is CCCC/C(C(=O)OC)=C(\CC(C)C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
The InChIKey is LEAYBHGINZPZDK-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-8-11(13(15)17-4)12(9-10(2)3)14(16)18-5/h10H,6-9H2,1-5H3/b12-11-.
What are the key properties of dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 88550058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).