[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate

C22H34O2 — CID 123457830

IUPAC[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(c2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C22H34O2/c1-16(23)24-20-13-9-18(10-14-20)17-7-11-19(12-8-17)22(5,6)15-21(2,3)4/h7-8,11-12,18,20H,9-10,13-15H2,1-6H3
InChIKeyPJCJWXMYGANLIX-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.99
Rot. Bonds4

About [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate

[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate (PubChem CID 123457830) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate
PubChem CID123457830
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(c2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C22H34O2/c1-16(23)24-20-13-9-18(10-14-20)17-7-11-19(12-8-17)22(5,6)15-21(2,3)4/h7-8,11-12,18,20H,9-10,13-15H2,1-6H3
InChIKeyPJCJWXMYGANLIX-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate?
The IUPAC name of [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate (CID 123457830) is [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate.
What is the SMILES notation for [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate?
The canonical SMILES for [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate is CC(=O)OC1CCC(c2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.
What is the InChIKey of [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate?
The InChIKey is PJCJWXMYGANLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(23)24-20-13-9-18(10-14-20)17-7-11-19(12-8-17)22(5,6)15-21(2,3)4/h7-8,11-12,18,20H,9-10,13-15H2,1-6H3.
What are the key properties of [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate?
[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate has a molecular weight of 330.51 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohexyl] acetate is sourced from PubChem (CID 123457830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).