1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one

C23H42O3 — CID 51351178

IUPAC1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
SMILESCC(C)(C)C1CCC(OCC(=O)COC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C23H42O3/c1-22(2,3)17-7-11-20(12-8-17)25-15-19(24)16-26-21-13-9-18(10-14-21)23(4,5)6/h17-18,20-21H,7-16H2,1-6H3
InChIKeyIVBKTLCDMJCRNT-UHFFFAOYSA-N
MW366.59 g/mol
LogP5.80
Rot. Bonds6

About 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one

1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one (PubChem CID 51351178) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
PubChem CID51351178
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
SMILESCC(C)(C)C1CCC(OCC(=O)COC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C23H42O3/c1-22(2,3)17-7-11-20(12-8-17)25-15-19(24)16-26-21-13-9-18(10-14-21)23(4,5)6/h17-18,20-21H,7-16H2,1-6H3
InChIKeyIVBKTLCDMJCRNT-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one?
The IUPAC name of 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one (CID 51351178) is 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one.
What is the SMILES notation for 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one?
The canonical SMILES for 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one is CC(C)(C)C1CCC(OCC(=O)COC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one?
The InChIKey is IVBKTLCDMJCRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-22(2,3)17-7-11-20(12-8-17)25-15-19(24)16-26-21-13-9-18(10-14-21)23(4,5)6/h17-18,20-21H,7-16H2,1-6H3.
What are the key properties of 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one?
1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one has a molecular weight of 366.59 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one is sourced from PubChem (CID 51351178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).