dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate

C18H28O6 — CID 102581471

IUPACdimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CC=C(C)C)(CCCC(OC)OC)C(=O)OC
InChIInChI=1S/C18H28O6/c1-14(2)10-7-8-12-18(16(19)23-5,17(20)24-6)13-9-11-15(21-3)22-4/h10,15H,9,11-13H2,1-6H3
InChIKeyCJIGJEVQXZHTCQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.47
Rot. Bonds9

About dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate

dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate (PubChem CID 102581471) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate
PubChem CID102581471
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namedimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CC=C(C)C)(CCCC(OC)OC)C(=O)OC
InChIInChI=1S/C18H28O6/c1-14(2)10-7-8-12-18(16(19)23-5,17(20)24-6)13-9-11-15(21-3)22-4/h10,15H,9,11-13H2,1-6H3
InChIKeyCJIGJEVQXZHTCQ-UHFFFAOYSA-N
XLogP2.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)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-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate (CID 102581471) is dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate is COC(=O)C(CC#CC=C(C)C)(CCCC(OC)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate?
The InChIKey is CJIGJEVQXZHTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-14(2)10-7-8-12-18(16(19)23-5,17(20)24-6)13-9-11-15(21-3)22-4/h10,15H,9,11-13H2,1-6H3.
What are the key properties of dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate?
dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate has a molecular weight of 340.42 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4,4-dimethoxybutyl)-2-(5-methylhex-4-en-2-ynyl)propanedioate is sourced from PubChem (CID 102581471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).