(2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate

C23H44O2 — CID 90830467

IUPAC(2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC1(C)C(OC(=O)C(C)(CC(C)C)CC(C)(C)C)CC(C)C1(C)C
InChIInChI=1S/C23H44O2/c1-12-23(11)18(13-17(4)21(23,8)9)25-19(24)22(10,14-16(2)3)15-20(5,6)7/h16-18H,12-15H2,1-11H3
InChIKeyWRLMHLSABHIWNS-UHFFFAOYSA-N
MW352.60 g/mol
LogP6.87
Rot. Bonds6

About (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate

(2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate (PubChem CID 90830467) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Name(2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate
PubChem CID90830467
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name(2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC1(C)C(OC(=O)C(C)(CC(C)C)CC(C)(C)C)CC(C)C1(C)C
InChIInChI=1S/C23H44O2/c1-12-23(11)18(13-17(4)21(23,8)9)25-19(24)22(10,14-16(2)3)15-20(5,6)7/h16-18H,12-15H2,1-11H3
InChIKeyWRLMHLSABHIWNS-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate (CID 90830467) is (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate is CCC1(C)C(OC(=O)C(C)(CC(C)C)CC(C)(C)C)CC(C)C1(C)C.
What is the InChIKey of (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate?
The InChIKey is WRLMHLSABHIWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-12-23(11)18(13-17(4)21(23,8)9)25-19(24)22(10,14-16(2)3)15-20(5,6)7/h16-18H,12-15H2,1-11H3.
What are the key properties of (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate?
(2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate has a molecular weight of 352.60 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,3,3,4-tetramethylcyclopentyl) 2,4,4-trimethyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 90830467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).