3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C13H22O3 — CID 59366082

IUPAC3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCCO)C(C2)C1C
InChIInChI=1S/C13H22O3/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-5-3-4-14/h8-12,14H,3-7H2,1-2H3
InChIKeyFUBKWNCYYFVJFN-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.84
Rot. Bonds4

About 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59366082) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59366082
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCCO)C(C2)C1C
InChIInChI=1S/C13H22O3/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-5-3-4-14/h8-12,14H,3-7H2,1-2H3
InChIKeyFUBKWNCYYFVJFN-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
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-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 162025436
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91445554
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
3-hydroxypropyl 6-methylcyclohex-3-ene-1-carboxylate
CID 23524861
2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 89254742
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59912491

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 59366082) is 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCCO)C(C2)C1C.
What is the InChIKey of 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FUBKWNCYYFVJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-5-3-4-14/h8-12,14H,3-7H2,1-2H3.
What are the key properties of 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59366082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).