3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate

C17H30O3 — CID 22758452

IUPAC3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESC=C(OC(=O)OC1CC(C)CCC1C(C)C)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-11(2)14-9-8-12(3)10-15(14)20-16(18)19-13(4)17(5,6)7/h11-12,14-15H,4,8-10H2,1-3,5-7H3
InChIKeyXSVSBHQTTWMUKV-UHFFFAOYSA-N
MW282.42 g/mol
LogP5.16
Rot. Bonds3

About 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate

3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate (PubChem CID 22758452) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
PubChem CID22758452
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESC=C(OC(=O)OC1CC(C)CCC1C(C)C)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-11(2)14-9-8-12(3)10-15(14)20-16(18)19-13(4)17(5,6)7/h11-12,14-15H,4,8-10H2,1-3,5-7H3
InChIKeyXSVSBHQTTWMUKV-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Ethyl menthyl carbonate
CID 3084601
Ethyl l-Menthyl Carbonate
CID 18366282
Menthyl vinyl carbonate
CID 20329928
methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 59914880
Carbonic acid, (1R)-(-)-menthyl butyl ester
CID 91700648
Carbonic acid, (1R)-(-)-menthyl pentyl ester
CID 91700649
Carbonic acid, (1R)-(-)-menthyl hexyl ester
CID 91700650
Carbonic acid, (1R)-(-)-menthyl isobutyl ester
CID 91700651
Carbonic acid, (1R)-(-)-menthyl isohexyl ester
CID 91700652
Carbonic acid, (1R)-(-)-menthyl pentadecyl ester
CID 91715875
Carbonic acid, (1R)-(-)-menthyl hexadecyl ester
CID 91715876
Carbonic acid, (1R)-(-)-menthyl heptadecyl ester
CID 91715877

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate (CID 22758452) is 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate is C=C(OC(=O)OC1CC(C)CCC1C(C)C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The InChIKey is XSVSBHQTTWMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)14-9-8-12(3)10-15(14)20-16(18)19-13(4)17(5,6)7/h11-12,14-15H,4,8-10H2,1-3,5-7H3.
What are the key properties of 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate has a molecular weight of 282.42 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-en-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 22758452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).