(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate

C16H26F2O2 — CID 171341996

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCCCC(F)F)C2
InChIInChI=1S/C16H26F2O2/c1-15(2)11-8-9-16(15,3)12(10-11)20-14(19)7-5-4-6-13(17)18/h11-13H,4-10H2,1-3H3
InChIKeyZINCZTSOEYOOTI-UHFFFAOYSA-N
MW288.38 g/mol
LogP4.57
Rot. Bonds6

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate (PubChem CID 171341996) has the molecular formula C16H26F2O2 and a molecular weight of 288.38 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate
PubChem CID171341996
Molecular FormulaC16H26F2O2
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCCCC(F)F)C2
InChIInChI=1S/C16H26F2O2/c1-15(2)11-8-9-16(15,3)12(10-11)20-14(19)7-5-4-6-13(17)18/h11-13H,4-10H2,1-3H3
InChIKeyZINCZTSOEYOOTI-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bornyl acetate, (-)-
CID 93009
Isobornyl propionate
CID 23617864
Borneol propionate
CID 89306
Isobornyl acetate
CID 637531
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
CID 6448
Isobornyl 2-methylbutyrate
CID 22082179
Isobornyl isovalerate
CID 76957121
Bornyl isovalerate
CID 23623651
Isobornyl isobutyrate
CID 174490
Bornyl butyrate
CID 76966069
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 6950273

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate (CID 171341996) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate is CC1(C)C2CCC1(C)C(OC(=O)CCCCC(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate?
The InChIKey is ZINCZTSOEYOOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O2/c1-15(2)11-8-9-16(15,3)12(10-11)20-14(19)7-5-4-6-13(17)18/h11-13H,4-10H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate has a molecular weight of 288.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6,6-difluorohexanoate is sourced from PubChem (CID 171341996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).