diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate

C16H24O4 — CID 101198581

IUPACdiethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C=C(C)C)CC1
InChIInChI=1S/C16H24O4/c1-5-19-14(17)16(15(18)20-6-2)9-7-13(8-10-16)11-12(3)4/h7,11H,5-6,8-10H2,1-4H3
InChIKeyADTMKSZPTCCBSF-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.18
Rot. Bonds5

About diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate

diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 101198581) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
PubChem CID101198581
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C=C(C)C)CC1
InChIInChI=1S/C16H24O4/c1-5-19-14(17)16(15(18)20-6-2)9-7-13(8-10-16)11-12(3)4/h7,11H,5-6,8-10H2,1-4H3
InChIKeyADTMKSZPTCCBSF-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.18
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-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate (CID 101198581) is diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C=C(C)C)CC1.
What is the InChIKey of diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is ADTMKSZPTCCBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-14(17)16(15(18)20-6-2)9-7-13(8-10-16)11-12(3)4/h7,11H,5-6,8-10H2,1-4H3.
What are the key properties of diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate?
diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101198581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).