diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate

C17H28O4 — CID 101426456

IUPACdiethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OCC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O4/c1-7-20-14(18)17(15(19)21-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyQOOUWGXQLLZHQM-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds5

About diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate

diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate (PubChem CID 101426456) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
PubChem CID101426456
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OCC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O4/c1-7-20-14(18)17(15(19)21-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyQOOUWGXQLLZHQM-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
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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Related Compounds

methyl (3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163041296
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
CID 134853347
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate
CID 11415958
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 585874
Ethyl 2-(2,2-dimethyl-6-methylidenecyclohexyl)acetate
CID 10058967
dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate
CID 11148842
Diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate
CID 12814269

Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate (CID 101426456) is diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate is C=C(C)C1CC(C(=O)OCC)(C(=O)OCC)CCC1(C)C.
What is the InChIKey of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
The InChIKey is QOOUWGXQLLZHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-20-14(18)17(15(19)21-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3.
What are the key properties of diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate?
diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-dimethyl-3-prop-1-en-2-ylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 101426456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).