2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate

C34H52F6O8 — CID 123908003

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate

SMILESCC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F

InChIInChI=1S/C11H14F6O.C10H16O2.C7H14O2.C6H8O3/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-5-7(2,3)6(8)9-4;1-3-4(2)6(8)9-5(3)7/h6-8,18H,1-5H2;5-9H,3-4H2,1-2H3,(H,11,12);5H2,1-4H3;3-4H,1-2H3

InChIKeySMQYOJYWBQBLOK-UHFFFAOYSA-N

MW702.77 g/mol

LogP7.61

Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate (PubChem CID 123908003) has the molecular formula C34H52F6O8 and a molecular weight of 702.77 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name	2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate
PubChem CID	123908003
Molecular Formula	C34H52F6O8
Molecular Weight	702.77 g/mol
Exact Mass	702.36
IUPAC Name	2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate
SMILES	CC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C11H14F6O.C10H16O2.C7H14O2.C6H8O3/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-5-7(2,3)6(8)9-4;1-3-4(2)6(8)9-5(3)7/h6-8,18H,1-5H2;5-9H,3-4H2,1-2H3,(H,11,12);5H2,1-4H3;3-4H,1-2H3
InChIKey	SMQYOJYWBQBLOK-UHFFFAOYSA-N
XLogP	7.61
TPSA	127.20 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate (CID 123908003) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate is CC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate?

The InChIKey is SMQYOJYWBQBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O.C10H16O2.C7H14O2.C6H8O3/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-5-7(2,3)6(8)9-4;1-3-4(2)6(8)9-5(3)7/h6-8,18H,1-5H2;5-9H,3-4H2,1-2H3,(H,11,12);5H2,1-4H3;3-4H,1-2H3.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate?

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate has a molecular weight of 702.77 g/mol, XLogP of 7.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3,4-dimethyloxolane-2,5-dione;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123908003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).