diethyl (Z)-2-propylbut-2-enedioate

C11H18O4 — CID 12508254

IUPACdiethyl (Z)-2-propylbut-2-enedioate
SMILESCCC/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h8H,4-7H2,1-3H3/b9-8-
InChIKeyPVIKFPWSWOVSDT-HJWRWDBZSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds6

About diethyl (Z)-2-propylbut-2-enedioate

diethyl (Z)-2-propylbut-2-enedioate (PubChem CID 12508254) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl (Z)-2-propylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-propylbut-2-enedioate
PubChem CID12508254
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl (Z)-2-propylbut-2-enedioate
SMILESCCC/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h8H,4-7H2,1-3H3/b9-8-
InChIKeyPVIKFPWSWOVSDT-HJWRWDBZSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
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

Geranyl tiglate
CID 5367785
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
2-Hexenyl pentanoate, (2E)-
CID 5352974
Neryl valerate
CID 6436375
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-propylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-propylbut-2-enedioate (CID 12508254) is diethyl (Z)-2-propylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-propylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-propylbut-2-enedioate is CCC/C(=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-propylbut-2-enedioate?
The InChIKey is PVIKFPWSWOVSDT-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h8H,4-7H2,1-3H3/b9-8-.
What are the key properties of diethyl (Z)-2-propylbut-2-enedioate?
diethyl (Z)-2-propylbut-2-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-propylbut-2-enedioate is sourced from PubChem (CID 12508254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).