butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate

C22H42O6 — CID 162026205

IUPACbutan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
SMILESCC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)OCCO.CCC(C)O
InChIInChI=1S/C10H16O2.C8H16O3.C4H10O/c1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-4-8(2,3)7(10)11-6-5-9;1-3-4(2)5/h5-9H,3-4H2,1-2H3,(H,11,12);9H,4-6H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyYVKDGIWGFZYAIO-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.73
Rot. Bonds6

About butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate

butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate (PubChem CID 162026205) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
PubChem CID162026205
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namebutan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
SMILESCC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)OCCO.CCC(C)O
InChIInChI=1S/C10H16O2.C8H16O3.C4H10O/c1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-4-8(2,3)7(10)11-6-5-9;1-3-4(2)5/h5-9H,3-4H2,1-2H3,(H,11,12);9H,4-6H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyYVKDGIWGFZYAIO-UHFFFAOYSA-N
XLogP3.73
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 162025436
butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90823661
2-hydroxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,3,5-trimethylbicyclo[2.2.1]heptane
CID 123862631
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid
CID 58756265
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate
CID 158819478
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid
CID 134463632

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate (CID 162026205) is butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate is CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)OCCO.CCC(C)O.
What is the InChIKey of butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate?
The InChIKey is YVKDGIWGFZYAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C8H16O3.C4H10O/c1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-4-8(2,3)7(10)11-6-5-9;1-3-4(2)5/h5-9H,3-4H2,1-2H3,(H,11,12);9H,4-6H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate?
butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate has a molecular weight of 402.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162026205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).