bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate

C21H38O3 — CID 54365897

IUPACbis(3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESCC(C)C1(C)CCCC(OC(=O)OC2CCCC(C)(C(C)C)C2)C1
InChIInChI=1S/C21H38O3/c1-15(2)20(5)11-7-9-17(13-20)23-19(22)24-18-10-8-12-21(6,14-18)16(3)4/h15-18H,7-14H2,1-6H3
InChIKeyUPTHRGASCZIECJ-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.35
Rot. Bonds4

About bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate

bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate (PubChem CID 54365897) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Namebis(3-methyl-3-propan-2-ylcyclohexyl) carbonate
PubChem CID54365897
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namebis(3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESCC(C)C1(C)CCCC(OC(=O)OC2CCCC(C)(C(C)C)C2)C1
InChIInChI=1S/C21H38O3/c1-15(2)20(5)11-7-9-17(13-20)23-19(22)24-18-10-8-12-21(6,14-18)16(3)4/h15-18H,7-14H2,1-6H3
InChIKeyUPTHRGASCZIECJ-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate (CID 54365897) is bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate is CC(C)C1(C)CCCC(OC(=O)OC2CCCC(C)(C(C)C)C2)C1.
What is the InChIKey of bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The InChIKey is UPTHRGASCZIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-15(2)20(5)11-7-9-17(13-20)23-19(22)24-18-10-8-12-21(6,14-18)16(3)4/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate?
bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate has a molecular weight of 338.53 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-3-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 54365897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).