[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate

C22H38O3 — CID 123290023

IUPAC[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC1(CO)CC2CC3CC(OC(=O)C(C)(C(C)(C)C)C(C)(C)C)(C1)C23
InChIInChI=1S/C22H38O3/c1-18(2,3)21(8,19(4,5)6)17(24)25-22-11-15-9-14(16(15)22)10-20(7,12-22)13-23/h14-16,23H,9-13H2,1-8H3
InChIKeyPTHUUUWCSRGYPD-UHFFFAOYSA-N
MW350.54 g/mol
LogP4.82
Rot. Bonds3

About [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate

[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 123290023) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID123290023
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC1(CO)CC2CC3CC(OC(=O)C(C)(C(C)(C)C)C(C)(C)C)(C1)C23
InChIInChI=1S/C22H38O3/c1-18(2,3)21(8,19(4,5)6)17(24)25-22-11-15-9-14(16(15)22)10-20(7,12-22)13-23/h14-16,23H,9-13H2,1-8H3
InChIKeyPTHUUUWCSRGYPD-UHFFFAOYSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate with MolForge

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Related Compounds

2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
CID 130249816
(5,7-dihydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl) 2,2,3,3-tetramethylbutanoate
CID 163609596
(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
CID 154539206
[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
CID 163432299
2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid
CID 58030943
[7-(hydroxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methanol
CID 139437917
[5,7-bis(1-ethoxyethoxy)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2,2-dimethylpropanoate
CID 163940958
(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 91080885
tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091
1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
CID 139519763
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146973029

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate (CID 123290023) is [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate is CC1(CO)CC2CC3CC(OC(=O)C(C)(C(C)(C)C)C(C)(C)C)(C1)C23.
What is the InChIKey of [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is PTHUUUWCSRGYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-18(2,3)21(8,19(4,5)6)17(24)25-22-11-15-9-14(16(15)22)10-20(7,12-22)13-23/h14-16,23H,9-13H2,1-8H3.
What are the key properties of [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
[7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 350.54 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl] 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 123290023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).