(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C20H38O2 — CID 118518723

IUPAC(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)C1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C20H38O2/c1-15(2)20(12-10-11-13-20)22-16(21)19(9,18(6,7)8)14-17(3,4)5/h15H,10-14H2,1-9H3
InChIKeyNISZQANXACIGKS-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.99
Rot. Bonds4

About (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 118518723) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID118518723
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)C1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C20H38O2/c1-15(2)20(12-10-11-13-20)22-16(21)19(9,18(6,7)8)14-17(3,4)5/h15H,10-14H2,1-9H3
InChIKeyNISZQANXACIGKS-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 118518723) is (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)C1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1.
What is the InChIKey of (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is NISZQANXACIGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-15(2)20(12-10-11-13-20)22-16(21)19(9,18(6,7)8)14-17(3,4)5/h15H,10-14H2,1-9H3.
What are the key properties of (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 310.52 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 (1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 118518723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).