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

C20H36O4 — CID 88549392

IUPACdibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/CC(C)C)C(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-6-9-12-17(19(21)23-13-10-7-2)18(15-16(4)5)20(22)24-14-11-8-3/h16H,6-15H2,1-5H3/b18-17-
InChIKeyNCUDSTQWVCMNQU-ZCXUNETKSA-N
MW340.50 g/mol
LogP5.21
Rot. Bonds13

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

dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate (PubChem CID 88549392) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
PubChem CID88549392
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/CC(C)C)C(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-6-9-12-17(19(21)23-13-10-7-2)18(15-16(4)5)20(22)24-14-11-8-3/h16H,6-15H2,1-5H3/b18-17-
InChIKeyNCUDSTQWVCMNQU-ZCXUNETKSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.21
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

dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
The IUPAC name of dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate (CID 88549392) is dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate is CCCCOC(=O)/C(CCCC)=C(/CC(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
The InChIKey is NCUDSTQWVCMNQU-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H36O4/c1-6-9-12-17(19(21)23-13-10-7-2)18(15-16(4)5)20(22)24-14-11-8-3/h16H,6-15H2,1-5H3/b18-17-.
What are the key properties of dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate?
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 88549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).