[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate

C19H34O2 — CID 155459372

IUPAC[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)O[C@H]1C[C@@H]2CCC1(C)C2(C)C)CC(C)(C)C
InChIInChI=1S/C19H34O2/c1-13(12-17(2,3)4)10-16(20)21-15-11-14-8-9-19(15,7)18(14,5)6/h13-15H,8-12H2,1-7H3/t13?,14-,15-,19?/m0/s1
InChIKeyLCWKOLMNYSYUFL-LPRCSBTHSA-N
MW294.48 g/mol
LogP5.21
Rot. Bonds4

About [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate

[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate (PubChem CID 155459372) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate
PubChem CID155459372
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)O[C@H]1C[C@@H]2CCC1(C)C2(C)C)CC(C)(C)C
InChIInChI=1S/C19H34O2/c1-13(12-17(2,3)4)10-16(20)21-15-11-14-8-9-19(15,7)18(14,5)6/h13-15H,8-12H2,1-7H3/t13?,14-,15-,19?/m0/s1
InChIKeyLCWKOLMNYSYUFL-LPRCSBTHSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate with MolForge

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Related Compounds

2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 155255773
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
CID 174476747
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate?
The IUPAC name of [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate (CID 155459372) is [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate is CC(CC(=O)O[C@H]1C[C@@H]2CCC1(C)C2(C)C)CC(C)(C)C.
What is the InChIKey of [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate?
The InChIKey is LCWKOLMNYSYUFL-LPRCSBTHSA-N. The full InChI is InChI=1S/C19H34O2/c1-13(12-17(2,3)4)10-16(20)21-15-11-14-8-9-19(15,7)18(14,5)6/h13-15H,8-12H2,1-7H3/t13?,14-,15-,19?/m0/s1.
What are the key properties of [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate?
[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate has a molecular weight of 294.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 155459372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).