tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate

C20H28O3 — CID 54337064

IUPACtert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(c1ccc(C=CCO)cc1)C1CCCC1
InChIInChI=1S/C20H28O3/c1-20(2,3)23-19(22)18(16-8-4-5-9-16)17-12-10-15(11-13-17)7-6-14-21/h6-7,10-13,16,18,21H,4-5,8-9,14H2,1-3H3
InChIKeyTWFJIPITSNMXOT-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate

tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate (PubChem CID 54337064) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate
PubChem CID54337064
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nametert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(c1ccc(C=CCO)cc1)C1CCCC1
InChIInChI=1S/C20H28O3/c1-20(2,3)23-19(22)18(16-8-4-5-9-16)17-12-10-15(11-13-17)7-6-14-21/h6-7,10-13,16,18,21H,4-5,8-9,14H2,1-3H3
InChIKeyTWFJIPITSNMXOT-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate (CID 54337064) is tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate is CC(C)(C)OC(=O)C(c1ccc(C=CCO)cc1)C1CCCC1.
What is the InChIKey of tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate?
The InChIKey is TWFJIPITSNMXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-20(2,3)23-19(22)18(16-8-4-5-9-16)17-12-10-15(11-13-17)7-6-14-21/h6-7,10-13,16,18,21H,4-5,8-9,14H2,1-3H3.
What are the key properties of tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate?
tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate has a molecular weight of 316.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopentyl-2-[4-(3-hydroxyprop-1-enyl)phenyl]acetate is sourced from PubChem (CID 54337064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).