diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate

C18H28O4 — CID 11347384

IUPACdiethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate
SMILESC=C=CC(C)(CCC=C(C)C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-7-12-18(6,13-10-11-14(4)5)15(16(19)21-8-2)17(20)22-9-3/h11-12,15H,1,8-10,13H2,2-6H3
InChIKeyZQHZKFNNUXVCBL-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.82
Rot. Bonds9

About diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate

diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate (PubChem CID 11347384) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate
PubChem CID11347384
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate
SMILESC=C=CC(C)(CCC=C(C)C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-7-12-18(6,13-10-11-14(4)5)15(16(19)21-8-2)17(20)22-9-3/h11-12,15H,1,8-10,13H2,2-6H3
InChIKeyZQHZKFNNUXVCBL-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate?
The IUPAC name of diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate (CID 11347384) is diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate is C=C=CC(C)(CCC=C(C)C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate?
The InChIKey is ZQHZKFNNUXVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-7-12-18(6,13-10-11-14(4)5)15(16(19)21-8-2)17(20)22-9-3/h11-12,15H,1,8-10,13H2,2-6H3.
What are the key properties of diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate?
diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate is sourced from PubChem (CID 11347384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).