tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate

C22H38O3 — CID 23554153

IUPACtert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate
SMILESCCC1CC(CC)C2C3CC(CC3CC(O)CC(=O)OC(C)(C)C)C12
InChIInChI=1S/C22H38O3/c1-6-13-8-14(7-2)21-18-11-16(20(13)21)9-15(18)10-17(23)12-19(24)25-22(3,4)5/h13-18,20-21,23H,6-12H2,1-5H3
InChIKeyXMGSNUTUYULXIE-UHFFFAOYSA-N
MW350.54 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate

tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate (PubChem CID 23554153) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate
PubChem CID23554153
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Nametert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate
SMILESCCC1CC(CC)C2C3CC(CC3CC(O)CC(=O)OC(C)(C)C)C12
InChIInChI=1S/C22H38O3/c1-6-13-8-14(7-2)21-18-11-16(20(13)21)9-15(18)10-17(23)12-19(24)25-22(3,4)5/h13-18,20-21,23H,6-12H2,1-5H3
InChIKeyXMGSNUTUYULXIE-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate with MolForge

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Related Compounds

4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoic acid
CID 21351625
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 91021133
3-acetyloxy-3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoic acid;4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoic acid;4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxy-3-methylbutanoic acid;3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoic acid;2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoic acid;methane
CID 159643259
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569
(5-ethyl-3-propyl-8-tricyclo[5.2.1.02,6]decanyl)methanediol
CID 70999175
2,3-dimethylbutan-2-yl 2-(3,5-diethyl-8,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate
CID 59972661
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 15091153
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl (3R)-3-methylpentanoate
CID 158245009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate (CID 23554153) is tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate is CCC1CC(CC)C2C3CC(CC3CC(O)CC(=O)OC(C)(C)C)C12.
What is the InChIKey of tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
The InChIKey is XMGSNUTUYULXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-6-13-8-14(7-2)21-18-11-16(20(13)21)9-15(18)10-17(23)12-19(24)25-22(3,4)5/h13-18,20-21,23H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate?
tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate has a molecular weight of 350.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoate is sourced from PubChem (CID 23554153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).