3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

C21H36O3 — CID 19433704

IUPAC3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C21H36O3/c1-8-21(7,14-9-11-16(2)3)24-19(22)23-18-12-10-13-20(6,15-18)17(4)5/h8,11,17-18H,1,9-10,12-15H2,2-7H3
InChIKeyUFEQCXGHTWMEQJ-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.44
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (PubChem CID 19433704) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
PubChem CID19433704
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C21H36O3/c1-8-21(7,14-9-11-16(2)3)24-19(22)23-18-12-10-13-20(6,15-18)17(4)5/h8,11,17-18H,1,9-10,12-15H2,2-7H3
InChIKeyUFEQCXGHTWMEQJ-UHFFFAOYSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (CID 19433704) is 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is C=CC(C)(CCC=C(C)C)OC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The InChIKey is UFEQCXGHTWMEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-8-21(7,14-9-11-16(2)3)24-19(22)23-18-12-10-13-20(6,15-18)17(4)5/h8,11,17-18H,1,9-10,12-15H2,2-7H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate has a molecular weight of 336.52 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 19433704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).