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

C33H56O5 — CID 123862631

IUPAC2-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
SMILESCC1C2CC(C(=O)OCCO)C(C2)C1C.CC1CC2CC1C(C)C2C.COC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C12H20O3.C11H18O2.C10H18/c1-7-8(2)10-5-9(7)6-11(10)12(14)15-4-3-13;1-6-7(2)9-4-8(6)5-10(9)11(12)13-3;1-6-4-9-5-10(6)8(3)7(9)2/h7-11,13H,3-6H2,1-2H3;6-10H,4-5H2,1-3H3;6-10H,4-5H2,1-3H3
InChIKeyMEQGACMAFYPKJL-UHFFFAOYSA-N
MW532.81 g/mol
LogP6.47
Rot. Bonds4

About 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

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 (PubChem CID 123862631) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123862631
Molecular FormulaC33H56O5
Molecular Weight532.81 g/mol
Exact Mass532.41
IUPAC Name2-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
SMILESCC1C2CC(C(=O)OCCO)C(C2)C1C.CC1CC2CC1C(C)C2C.COC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C12H20O3.C11H18O2.C10H18/c1-7-8(2)10-5-9(7)6-11(10)12(14)15-4-3-13;1-6-7(2)9-4-8(6)5-10(9)11(12)13-3;1-6-4-9-5-10(6)8(3)7(9)2/h7-11,13H,3-6H2,1-2H3;6-10H,4-5H2,1-3H3;6-10H,4-5H2,1-3H3
InChIKeyMEQGACMAFYPKJL-UHFFFAOYSA-N
XLogP6.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59779958
2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 162025436
tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 66984791
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
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
(5R)-2,3,5-trimethylbicyclo[2.2.1]heptane
CID 59217509
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
butan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162026205
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C2CC(C(=O)OCCO)C(C2)C1C.CC1CC2CC1C(C)C2C.COC(=O)C1CC2CC1C(C)C2C.
What is the InChIKey of 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?
The InChIKey is MEQGACMAFYPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3.C11H18O2.C10H18/c1-7-8(2)10-5-9(7)6-11(10)12(14)15-4-3-13;1-6-7(2)9-4-8(6)5-10(9)11(12)13-3;1-6-4-9-5-10(6)8(3)7(9)2/h7-11,13H,3-6H2,1-2H3;6-10H,4-5H2,1-3H3;6-10H,4-5H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 532.81 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123862631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).