(1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate

C12H20O4 — CID 139947389

IUPAC(1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate
SMILESCCC(OC(=O)OC)C(=O)C1CCCCC1
InChIInChI=1S/C12H20O4/c1-3-10(16-12(14)15-2)11(13)9-7-5-4-6-8-9/h9-10H,3-8H2,1-2H3
InChIKeyWJDCFAVHNSRRKM-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.70
Rot. Bonds4

About (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate

(1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate (PubChem CID 139947389) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate.

Molecular Properties

Compound Name(1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate
PubChem CID139947389
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate
SMILESCCC(OC(=O)OC)C(=O)C1CCCCC1
InChIInChI=1S/C12H20O4/c1-3-10(16-12(14)15-2)11(13)9-7-5-4-6-8-9/h9-10H,3-8H2,1-2H3
InChIKeyWJDCFAVHNSRRKM-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate?
The IUPAC name of (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate (CID 139947389) is (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate.
What is the SMILES notation for (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate?
The canonical SMILES for (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate is CCC(OC(=O)OC)C(=O)C1CCCCC1.
What is the InChIKey of (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate?
The InChIKey is WJDCFAVHNSRRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-10(16-12(14)15-2)11(13)9-7-5-4-6-8-9/h9-10H,3-8H2,1-2H3.
What are the key properties of (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate?
(1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate has a molecular weight of 228.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-1-oxobutan-2-yl) methyl carbonate is sourced from PubChem (CID 139947389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).