dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate

C16H28O4 — CID 87865654

IUPACdibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
SMILESCCCCOC(=O)/C=C(/CC(C)C)C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-5-7-9-19-15(17)12-14(11-13(3)4)16(18)20-10-8-6-2/h12-13H,5-11H2,1-4H3/b14-12-
InChIKeyMNLXWJQPWZPLBR-OWBHPGMISA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds10

About dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate

dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate (PubChem CID 87865654) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
PubChem CID87865654
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
SMILESCCCCOC(=O)/C=C(/CC(C)C)C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-5-7-9-19-15(17)12-14(11-13(3)4)16(18)20-10-8-6-2/h12-13H,5-11H2,1-4H3/b14-12-
InChIKeyMNLXWJQPWZPLBR-OWBHPGMISA-N
XLogP3.65
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 ≤ 53.65
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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Related Compounds

bis(11-methyldodecyl) 2-butylbut-2-enedioate
CID 141031060
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
dibutyl (E)-2-iodobut-2-enedioate
CID 87924645
1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
CID 59075434
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
butyl 3-hydroxybut-2-enoate
CID 86173564
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate?
The IUPAC name of dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate (CID 87865654) is dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate is CCCCOC(=O)/C=C(/CC(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate?
The InChIKey is MNLXWJQPWZPLBR-OWBHPGMISA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-9-19-15(17)12-14(11-13(3)4)16(18)20-10-8-6-2/h12-13H,5-11H2,1-4H3/b14-12-.
What are the key properties of dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate?
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 87865654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).