diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate

C19H32O4 — CID 90733510

IUPACdiethyl 2-non-2-enyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=CCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6,13-14H,2,5,7-12,15-16H2,1,3-4H3
InChIKeyPYDMKFMZNUFOKT-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds13

About diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate

diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate (PubChem CID 90733510) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-non-2-enyl-2-prop-2-enylpropanedioate
PubChem CID90733510
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namediethyl 2-non-2-enyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CC=CCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6,13-14H,2,5,7-12,15-16H2,1,3-4H3
InChIKeyPYDMKFMZNUFOKT-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583

Frequently Asked Questions

What is the IUPAC name of diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate (CID 90733510) is diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate is C=CCC(CC=CCCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate?
The InChIKey is PYDMKFMZNUFOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-9-10-11-12-13-14-16-19(15-6-2,17(20)22-7-3)18(21)23-8-4/h6,13-14H,2,5,7-12,15-16H2,1,3-4H3.
What are the key properties of diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate?
diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-non-2-enyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 90733510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).