diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate

C14H22O4 — CID 12814262

IUPACdiethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate
SMILESC=C=CC(C(C)C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-6-9-11(10(4)5)12(13(15)17-7-2)14(16)18-8-3/h9-12H,1,7-8H2,2-5H3
InChIKeyHIRWXJOJLPSCAP-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.34
Rot. Bonds7

About diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate

diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate (PubChem CID 12814262) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate
PubChem CID12814262
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate
SMILESC=C=CC(C(C)C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-6-9-11(10(4)5)12(13(15)17-7-2)14(16)18-8-3/h9-12H,1,7-8H2,2-5H3
InChIKeyHIRWXJOJLPSCAP-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate?
The IUPAC name of diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate (CID 12814262) is diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate is C=C=CC(C(C)C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate?
The InChIKey is HIRWXJOJLPSCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-9-11(10(4)5)12(13(15)17-7-2)14(16)18-8-3/h9-12H,1,7-8H2,2-5H3.
What are the key properties of diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate?
diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylhexa-4,5-dien-3-yl)propanedioate is sourced from PubChem (CID 12814262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).