dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate

C20H30O7 — CID 134976808

IUPACdimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
SMILESCCCCC(=C=C(C)CC1(C)OCCO1)C(=O)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H30O7/c1-7-8-9-15(12-14(2)13-19(3)26-10-11-27-19)16(21)20(4,17(22)24-5)18(23)25-6/h7-11,13H2,1-6H3
InChIKeyYDZWHLLUQYMPNY-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.72
Rot. Bonds9

About dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate

dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate (PubChem CID 134976808) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
PubChem CID134976808
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namedimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
SMILESCCCCC(=C=C(C)CC1(C)OCCO1)C(=O)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H30O7/c1-7-8-9-15(12-14(2)13-19(3)26-10-11-27-19)16(21)20(4,17(22)24-5)18(23)25-6/h7-11,13H2,1-6H3
InChIKeyYDZWHLLUQYMPNY-UHFFFAOYSA-N
XLogP2.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]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-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate (CID 134976808) is dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate is CCCCC(=C=C(C)CC1(C)OCCO1)C(=O)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
The InChIKey is YDZWHLLUQYMPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-7-8-9-15(12-14(2)13-19(3)26-10-11-27-19)16(21)20(4,17(22)24-5)18(23)25-6/h7-11,13H2,1-6H3.
What are the key properties of dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate has a molecular weight of 382.45 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate is sourced from PubChem (CID 134976808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).