(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate

C22H38O2 — CID 70997730

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)C[C@H](C(=O)OC1(C)CC2CC1C1CCCC21)C(C)(C)C
InChIInChI=1S/C22H38O2/c1-20(2,3)13-18(21(4,5)6)19(23)24-22(7)12-14-11-17(22)16-10-8-9-15(14)16/h14-18H,8-13H2,1-7H3/t14?,15?,16?,17?,18-,22?/m1/s1
InChIKeyBRULTIOTJWSYPN-GUXSZLOWSA-N
MW334.54 g/mol
LogP5.84
Rot. Bonds3

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 70997730) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate
PubChem CID70997730
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)C[C@H](C(=O)OC1(C)CC2CC1C1CCCC21)C(C)(C)C
InChIInChI=1S/C22H38O2/c1-20(2,3)13-18(21(4,5)6)19(23)24-22(7)12-14-11-17(22)16-10-8-9-15(14)16/h14-18H,8-13H2,1-7H3/t14?,15?,16?,17?,18-,22?/m1/s1
InChIKeyBRULTIOTJWSYPN-GUXSZLOWSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate (CID 70997730) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)C[C@H](C(=O)OC1(C)CC2CC1C1CCCC21)C(C)(C)C.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is BRULTIOTJWSYPN-GUXSZLOWSA-N. The full InChI is InChI=1S/C22H38O2/c1-20(2,3)13-18(21(4,5)6)19(23)24-22(7)12-14-11-17(22)16-10-8-9-15(14)16/h14-18H,8-13H2,1-7H3/t14?,15?,16?,17?,18-,22?/m1/s1.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 334.54 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 70997730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).