dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate

C19H34O4 — CID 88549827

IUPACdibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
SMILESCCCCOC(=O)/C(CC(C)C)=C(\C(=O)OCCCC)C(C)C
InChIInChI=1S/C19H34O4/c1-7-9-11-22-18(20)16(13-14(3)4)17(15(5)6)19(21)23-12-10-8-2/h14-15H,7-13H2,1-6H3/b17-16-
InChIKeyGXBQKRVTLGZSTI-MSUUIHNZSA-N
MW326.48 g/mol
LogP4.67
Rot. Bonds11

About dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate

dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate (PubChem CID 88549827) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
PubChem CID88549827
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namedibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
SMILESCCCCOC(=O)/C(CC(C)C)=C(\C(=O)OCCCC)C(C)C
InChIInChI=1S/C19H34O4/c1-7-9-11-22-18(20)16(13-14(3)4)17(15(5)6)19(21)23-12-10-8-2/h14-15H,7-13H2,1-6H3/b17-16-
InChIKeyGXBQKRVTLGZSTI-MSUUIHNZSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.67
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

dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123645482
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
CID 88550673
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
butyl 2-hydroxy-5-methyl-3-oxohexanoate
CID 89274822

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate (CID 88549827) is dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate is CCCCOC(=O)/C(CC(C)C)=C(\C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The InChIKey is GXBQKRVTLGZSTI-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H34O4/c1-7-9-11-22-18(20)16(13-14(3)4)17(15(5)6)19(21)23-12-10-8-2/h14-15H,7-13H2,1-6H3/b17-16-.
What are the key properties of dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate has a molecular weight of 326.48 g/mol, XLogP of 4.67, 11 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)-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 88549827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).