[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C22H40O4 — CID 70888829

IUPAC[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCC(=O)OC1(C)CCCCC1)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-19(2,3)16-22(8,20(4,5)6)18(24)25-15-12-17(23)26-21(7)13-10-9-11-14-21/h9-16H2,1-8H3
InChIKeyRXVZKFHSVMZYNT-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.67
Rot. Bonds6

About [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 70888829) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID70888829
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCC(=O)OC1(C)CCCCC1)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-19(2,3)16-22(8,20(4,5)6)18(24)25-15-12-17(23)26-21(7)13-10-9-11-14-21/h9-16H2,1-8H3
InChIKeyRXVZKFHSVMZYNT-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 70888829) is [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCC(=O)OC1(C)CCCCC1)C(C)(C)C.
What is the InChIKey of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is RXVZKFHSVMZYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-19(2,3)16-22(8,20(4,5)6)18(24)25-15-12-17(23)26-21(7)13-10-9-11-14-21/h9-16H2,1-8H3.
What are the key properties of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 368.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 70888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).