methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C14H24O3 — CID 20771597

IUPACmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCOC(=O)CC(C)(O)C1CC2CC1C(C)C2C
InChIInChI=1S/C14H24O3/c1-8-9(2)11-5-10(8)6-12(11)14(3,16)7-13(15)17-4/h8-12,16H,5-7H2,1-4H3
InChIKeyDPCUNSWGGZWXEJ-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.23
Rot. Bonds3

About methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 20771597) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID20771597
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCOC(=O)CC(C)(O)C1CC2CC1C(C)C2C
InChIInChI=1S/C14H24O3/c1-8-9(2)11-5-10(8)6-12(11)14(3,16)7-13(15)17-4/h8-12,16H,5-7H2,1-4H3
InChIKeyDPCUNSWGGZWXEJ-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 20587127
methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate
CID 131860871
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-6-methoxyhexan-2-ol
CID 21361797
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
3-[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-hydroxyethyl]oxolan-2-one
CID 20608170
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
CID 91237394
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
methyl 3-cyclopentyl-4-hydroxy-3-methylbutanoate
CID 105452919
trimethylsilyl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 23381998
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 20771597) is methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is COC(=O)CC(C)(O)C1CC2CC1C(C)C2C.
What is the InChIKey of methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is DPCUNSWGGZWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-8-9(2)11-5-10(8)6-12(11)14(3,16)7-13(15)17-4/h8-12,16H,5-7H2,1-4H3.
What are the key properties of methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 240.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 20771597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).