2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

C16H28O3 — CID 21484555

IUPAC2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C16H28O3/c1-7-15(4,5)19-14(17)18-13-9-8-10-16(6,11-13)12(2)3/h7,12-13H,1,8-11H2,2-6H3
InChIKeyCSVNBVSYHJNIGR-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.71
Rot. Bonds4

About 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (PubChem CID 21484555) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
PubChem CID21484555
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C16H28O3/c1-7-15(4,5)19-14(17)18-13-9-8-10-16(6,11-13)12(2)3/h7,12-13H,1,8-11H2,2-6H3
InChIKeyCSVNBVSYHJNIGR-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.71
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 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (CID 21484555) is 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is C=CC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The InChIKey is CSVNBVSYHJNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-15(4,5)19-14(17)18-13-9-8-10-16(6,11-13)12(2)3/h7,12-13H,1,8-11H2,2-6H3.
What are the key properties of 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate has a molecular weight of 268.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 21484555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).