(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C22H42O2 — CID 70989498

IUPAC(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CCCCCCC1
InChIInChI=1S/C22H42O2/c1-9-22(15-13-11-10-12-14-16-22)24-18(23)21(8,20(5,6)7)17-19(2,3)4/h9-17H2,1-8H3
InChIKeyGKZAPNGZNYHBOC-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.91
Rot. Bonds4

About (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 70989498) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID70989498
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CCCCCCC1
InChIInChI=1S/C22H42O2/c1-9-22(15-13-11-10-12-14-16-22)24-18(23)21(8,20(5,6)7)17-19(2,3)4/h9-17H2,1-8H3
InChIKeyGKZAPNGZNYHBOC-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
CID 91497135
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclopentyl) 2-methyl-2-(trimethylsilylmethyl)butanoate
CID 58820878
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane
CID 144560132
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 70989498) is (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate is CCC1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CCCCCCC1.
What is the InChIKey of (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is GKZAPNGZNYHBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-9-22(15-13-11-10-12-14-16-22)24-18(23)21(8,20(5,6)7)17-19(2,3)4/h9-17H2,1-8H3.
What are the key properties of (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 338.58 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 70989498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).