(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

C21H38O3 — CID 70972020

IUPAC(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC1CC2CC(O)CC(OC(=O)C(C)(CC(C)(C)C)C(C)C)(C1)C2
InChIInChI=1S/C21H38O3/c1-14(2)20(7,13-19(4,5)6)18(23)24-21-10-15(3)8-16(11-21)9-17(22)12-21/h14-17,22H,8-13H2,1-7H3
InChIKeyAMYTUUANGLDGOM-UHFFFAOYSA-N
MW338.53 g/mol
LogP4.96
Rot. Bonds4

About (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 70972020) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID70972020
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC1CC2CC(O)CC(OC(=O)C(C)(CC(C)(C)C)C(C)C)(C1)C2
InChIInChI=1S/C21H38O3/c1-14(2)20(7,13-19(4,5)6)18(23)24-21-10-15(3)8-16(11-21)9-17(22)12-21/h14-17,22H,8-13H2,1-7H3
InChIKeyAMYTUUANGLDGOM-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
2-(3-ethyl-1,5-dimethylcyclohexyl)propan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123681834
1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
CID 139519763
[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343077
2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid
CID 144518001
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123688905
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343380
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 70972020) is (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC1CC2CC(O)CC(OC(=O)C(C)(CC(C)(C)C)C(C)C)(C1)C2.
What is the InChIKey of (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is AMYTUUANGLDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-14(2)20(7,13-19(4,5)6)18(23)24-21-10-15(3)8-16(11-21)9-17(22)12-21/h14-17,22H,8-13H2,1-7H3.
What are the key properties of (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 338.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 70972020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).