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

C15H24O4 — CID 12635173

IUPACdimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O4/c1-7-15(4,10-8-9-11(2)3)12(13(16)18-5)14(17)19-6/h7,9,12H,1,8,10H2,2-6H3
InChIKeyLUEILIMXVCJWGW-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.89
Rot. Bonds7

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

dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate (PubChem CID 12635173) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
PubChem CID12635173
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namedimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H24O4/c1-7-15(4,10-8-9-11(2)3)12(13(16)18-5)14(17)19-6/h7,9,12H,1,8,10H2,2-6H3
InChIKeyLUEILIMXVCJWGW-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.89
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'}

Analyze dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate (CID 12635173) is dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate is C=CC(C)(CCC=C(C)C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
The InChIKey is LUEILIMXVCJWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-7-15(4,10-8-9-11(2)3)12(13(16)18-5)14(17)19-6/h7,9,12H,1,8,10H2,2-6H3.
What are the key properties of dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate?
dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate is sourced from PubChem (CID 12635173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).