4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate

C22H40O4 — CID 91710286

IUPAC4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H40O4/c1-6-8-9-17(7-2)16-25-20(23)14-15-21(24)26-19-12-10-18(11-13-19)22(3,4)5/h17-19H,6-16H2,1-5H3
InChIKeyFZUKCLZQTYFCQV-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.67
Rot. Bonds10

About 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate

4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate (PubChem CID 91710286) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate
PubChem CID91710286
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H40O4/c1-6-8-9-17(7-2)16-25-20(23)14-15-21(24)26-19-12-10-18(11-13-19)22(3,4)5/h17-19H,6-16H2,1-5H3
InChIKeyFZUKCLZQTYFCQV-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate?
The IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate (CID 91710286) is 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate.
What is the SMILES notation for 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate?
The canonical SMILES for 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate?
The InChIKey is FZUKCLZQTYFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-6-8-9-17(7-2)16-25-20(23)14-15-21(24)26-19-12-10-18(11-13-19)22(3,4)5/h17-19H,6-16H2,1-5H3.
What are the key properties of 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate?
4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylcyclohexyl) 1-O-(2-ethylhexyl) butanedioate is sourced from PubChem (CID 91710286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).