3-methylbutan-2-yl (1-methylcyclohexyl) carbonate

C13H24O3 — CID 58096721

IUPAC3-methylbutan-2-yl (1-methylcyclohexyl) carbonate
SMILESCC(C)C(C)OC(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O3/c1-10(2)11(3)15-12(14)16-13(4)8-6-5-7-9-13/h10-11H,5-9H2,1-4H3
InChIKeyWPGJAJKLWXMDNW-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.91
Rot. Bonds3

About 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate

3-methylbutan-2-yl (1-methylcyclohexyl) carbonate (PubChem CID 58096721) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate.

Molecular Properties

Compound Name3-methylbutan-2-yl (1-methylcyclohexyl) carbonate
PubChem CID58096721
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-methylbutan-2-yl (1-methylcyclohexyl) carbonate
SMILESCC(C)C(C)OC(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O3/c1-10(2)11(3)15-12(14)16-13(4)8-6-5-7-9-13/h10-11H,5-9H2,1-4H3
InChIKeyWPGJAJKLWXMDNW-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate?
The IUPAC name of 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate (CID 58096721) is 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate.
What is the SMILES notation for 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate?
The canonical SMILES for 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate is CC(C)C(C)OC(=O)OC1(C)CCCCC1.
What is the InChIKey of 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate?
The InChIKey is WPGJAJKLWXMDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)11(3)15-12(14)16-13(4)8-6-5-7-9-13/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate?
3-methylbutan-2-yl (1-methylcyclohexyl) carbonate has a molecular weight of 228.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (1-methylcyclohexyl) carbonate is sourced from PubChem (CID 58096721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).