diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate

C17H28O4 — CID 10881001

IUPACdiethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-7-17(6,12-10-11-13(4)5)14(15(18)20-8-2)16(19)21-9-3/h7,11,14H,1,8-10,12H2,2-6H3
InChIKeyXWZIPWWMLKYMIN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.67
Rot. Bonds9

About diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate

diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate (PubChem CID 10881001) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
PubChem CID10881001
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-7-17(6,12-10-11-13(4)5)14(15(18)20-8-2)16(19)21-9-3/h7,11,14H,1,8-10,12H2,2-6H3
InChIKeyXWZIPWWMLKYMIN-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Dicitronellyl adipate
CID 90789988
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
The IUPAC name of diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate (CID 10881001) is diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate is C=CC(C)(CCC=C(C)C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
The InChIKey is XWZIPWWMLKYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-17(6,12-10-11-13(4)5)14(15(18)20-8-2)16(19)21-9-3/h7,11,14H,1,8-10,12H2,2-6H3.
What are the key properties of diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate is sourced from PubChem (CID 10881001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).