diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate

C17H30O4 — CID 123724979

IUPACdiethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
SMILESCCCCCC(C(=O)OCC)=C(CC(C)C)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-6-9-10-11-14(16(18)20-7-2)15(12-13(4)5)17(19)21-8-3/h13H,6-12H2,1-5H3
InChIKeyHNNISNDIRDOGAX-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds10

About diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate

diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate (PubChem CID 123724979) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
PubChem CID123724979
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namediethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
SMILESCCCCCC(C(=O)OCC)=C(CC(C)C)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-6-9-10-11-14(16(18)20-7-2)15(12-13(4)5)17(19)21-8-3/h13H,6-12H2,1-5H3
InChIKeyHNNISNDIRDOGAX-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
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

diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate (CID 123724979) is diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate is CCCCCC(C(=O)OCC)=C(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate?
The InChIKey is HNNISNDIRDOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-9-10-11-14(16(18)20-7-2)15(12-13(4)5)17(19)21-8-3/h13H,6-12H2,1-5H3.
What are the key properties of diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate?
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate is sourced from PubChem (CID 123724979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).