dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate

C17H30O4 — CID 123645482

IUPACdipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
SMILESCCCOC(=O)C(CC(C)C)=C(C(=O)OCCC)C(C)C
InChIInChI=1S/C17H30O4/c1-7-9-20-16(18)14(11-12(3)4)15(13(5)6)17(19)21-10-8-2/h12-13H,7-11H2,1-6H3
InChIKeyCMZQBUQOAPFGCD-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.89
Rot. Bonds9

About dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate

dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate (PubChem CID 123645482) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
PubChem CID123645482
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namedipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
SMILESCCCOC(=O)C(CC(C)C)=C(C(=O)OCCC)C(C)C
InChIInChI=1S/C17H30O4/c1-7-9-20-16(18)14(11-12(3)4)15(13(5)6)17(19)21-10-8-2/h12-13H,7-11H2,1-6H3
InChIKeyCMZQBUQOAPFGCD-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.89
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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Related Compounds

dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607
dipropyl (Z)-2-pentyl-3-propan-2-ylbut-2-enedioate
CID 88549482
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
dibutyl (Z)-2-decyl-3-propan-2-ylbut-2-enedioate
CID 88550673
dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123205619
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
propyl 2-(chloromethylidene)-3-methylbutanoate
CID 173321459
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate (CID 123645482) is dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate is CCCOC(=O)C(CC(C)C)=C(C(=O)OCCC)C(C)C.
What is the InChIKey of dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The InChIKey is CMZQBUQOAPFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-7-9-20-16(18)14(11-12(3)4)15(13(5)6)17(19)21-10-8-2/h12-13H,7-11H2,1-6H3.
What are the key properties of dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate has a molecular weight of 298.42 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 123645482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).