(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate

C22H40O2 — CID 70888754

IUPAC(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC1(C)C2(C)CCC(C2)C1(C)C)C(C)(C)C
InChIInChI=1S/C22H40O2/c1-18(2,3)14-16(19(4,5)6)17(23)24-22(10)20(7,8)15-11-12-21(22,9)13-15/h15-16H,11-14H2,1-10H3
InChIKeyLNHDNFYZAVTSKE-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.23
Rot. Bonds3

About (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate

(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 70888754) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID70888754
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC1(C)C2(C)CCC(C2)C1(C)C)C(C)(C)C
InChIInChI=1S/C22H40O2/c1-18(2,3)14-16(19(4,5)6)17(23)24-22(10)20(7,8)15-11-12-21(22,9)13-15/h15-16H,11-14H2,1-10H3
InChIKeyLNHDNFYZAVTSKE-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,3-Trimethyl-2-norbornanyl acetate
CID 107217
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
CID 110801
Isobornyl 2-methylbutyrate
CID 22082179
Isobornyl isovalerate
CID 76957121
Bornyl isovalerate
CID 23623651
Bornyl butyrate
CID 76966069
alpha-Fenchyl acetate
CID 6427102
Bornyl valerate
CID 16220080
(1S,2S,4R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-YL acetate
CID 14019266
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl butanoate
CID 97897
Gynoval
CID 36690486
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl 3-methylbutanoate
CID 60968

Frequently Asked Questions

What is the IUPAC name of (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate (CID 70888754) is (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OC1(C)C2(C)CCC(C2)C1(C)C)C(C)(C)C.
What is the InChIKey of (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is LNHDNFYZAVTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-18(2,3)14-16(19(4,5)6)17(23)24-22(10)20(7,8)15-11-12-21(22,9)13-15/h15-16H,11-14H2,1-10H3.
What are the key properties of (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate?
(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 336.56 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 70888754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).