diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

C14H20O4 — CID 14140229

IUPACdiethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC=C1C
InChIInChI=1S/C14H20O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h7H,4-6,8-9H2,1-3H3
InChIKeyQGOMEJVEJAKHOL-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds4

About diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 14140229) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID14140229
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC=C1C
InChIInChI=1S/C14H20O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h7H,4-6,8-9H2,1-3H3
InChIKeyQGOMEJVEJAKHOL-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
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 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 14140229) is diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC=C1C.
What is the InChIKey of diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is QGOMEJVEJAKHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h7H,4-6,8-9H2,1-3H3.
What are the key properties of diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 14140229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).