(4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate

C21H36O3 — CID 54526917

IUPAC(4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate
SMILESCC(C)=CCCC(C)=CCOC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H36O3/c1-16(2)8-7-9-17(3)14-15-23-20(22)24-19-12-10-18(11-13-19)21(4,5)6/h8,14,18-19H,7,9-13,15H2,1-6H3
InChIKeyYTTRRSCZTVQUIO-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.44
Rot. Bonds6

About (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate

(4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate (PubChem CID 54526917) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate
PubChem CID54526917
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate
SMILESCC(C)=CCCC(C)=CCOC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H36O3/c1-16(2)8-7-9-17(3)14-15-23-20(22)24-19-12-10-18(11-13-19)21(4,5)6/h8,14,18-19H,7,9-13,15H2,1-6H3
InChIKeyYTTRRSCZTVQUIO-UHFFFAOYSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.44
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 (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate?
The IUPAC name of (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate (CID 54526917) is (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate is CC(C)=CCCC(C)=CCOC(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate?
The InChIKey is YTTRRSCZTVQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-16(2)8-7-9-17(3)14-15-23-20(22)24-19-12-10-18(11-13-19)21(4,5)6/h8,14,18-19H,7,9-13,15H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate?
(4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate has a molecular weight of 336.52 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3,7-dimethylocta-2,6-dienyl carbonate is sourced from PubChem (CID 54526917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).