[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate

C20H28O4 — CID 6067572

IUPAC[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate
SMILESCC1CC=CCC1C(=O)OC/C=C/COC(=O)C1CC=CCC1C
InChIInChI=1S/C20H28O4/c1-15-9-3-5-11-17(15)19(21)23-13-7-8-14-24-20(22)18-12-6-4-10-16(18)2/h3-8,15-18H,9-14H2,1-2H3/b8-7+
InChIKeyFEDWASZRBWHAMW-BQYQJAHWSA-N
MW332.44 g/mol
LogP3.83
Rot. Bonds6

About [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate

[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 6067572) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate
PubChem CID6067572
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate
SMILESCC1CC=CCC1C(=O)OC/C=C/COC(=O)C1CC=CCC1C
InChIInChI=1S/C20H28O4/c1-15-9-3-5-11-17(15)19(21)23-13-7-8-14-24-20(22)18-12-6-4-10-16(18)2/h3-8,15-18H,9-14H2,1-2H3/b8-7+
InChIKeyFEDWASZRBWHAMW-BQYQJAHWSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate (CID 6067572) is [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate is CC1CC=CCC1C(=O)OC/C=C/COC(=O)C1CC=CCC1C.
What is the InChIKey of [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is FEDWASZRBWHAMW-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H28O4/c1-15-9-3-5-11-17(15)19(21)23-13-7-8-14-24-20(22)18-12-6-4-10-16(18)2/h3-8,15-18H,9-14H2,1-2H3/b8-7+.
What are the key properties of [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate?
[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6067572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).