bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate

C21H34O3 — CID 175234244

IUPACbis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate
SMILESCC(COC(=O)OCC(C)CC1CC=CCC1)CC1CC=CCC1
InChIInChI=1S/C21H34O3/c1-17(13-19-9-5-3-6-10-19)15-23-21(22)24-16-18(2)14-20-11-7-4-8-12-20/h3-5,7,17-20H,6,8-16H2,1-2H3
InChIKeyLBKPKSLKPMLXIA-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.90
Rot. Bonds8

About bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate

bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate (PubChem CID 175234244) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate.

Molecular Properties

Compound Namebis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate
PubChem CID175234244
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namebis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate
SMILESCC(COC(=O)OCC(C)CC1CC=CCC1)CC1CC=CCC1
InChIInChI=1S/C21H34O3/c1-17(13-19-9-5-3-6-10-19)15-23-21(22)24-16-18(2)14-20-11-7-4-8-12-20/h3-5,7,17-20H,6,8-16H2,1-2H3
InChIKeyLBKPKSLKPMLXIA-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate?
The IUPAC name of bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate (CID 175234244) is bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate.
What is the SMILES notation for bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate?
The canonical SMILES for bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate is CC(COC(=O)OCC(C)CC1CC=CCC1)CC1CC=CCC1.
What is the InChIKey of bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate?
The InChIKey is LBKPKSLKPMLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-17(13-19-9-5-3-6-10-19)15-23-21(22)24-16-18(2)14-20-11-7-4-8-12-20/h3-5,7,17-20H,6,8-16H2,1-2H3.
What are the key properties of bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate?
bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate has a molecular weight of 334.50 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclohex-3-en-1-yl-2-methylpropyl) carbonate is sourced from PubChem (CID 175234244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).