tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate

C17H26O2 — CID 25271370

IUPACtert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate
SMILESC/C(=C/C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H26O2/c1-10(8-14(18)19-17(2,3)4)7-13-15-11-5-6-12(9-11)16(13)15/h7,11-13,15-16H,5-6,8-9H2,1-4H3/b10-7-/t11-,12+,13?,15-,16+
InChIKeyXFGYOPQLYOWTTC-XDODGXGBSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate

tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate (PubChem CID 25271370) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate
PubChem CID25271370
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nametert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate
SMILESC/C(=C/C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H26O2/c1-10(8-14(18)19-17(2,3)4)7-13-15-11-5-6-12(9-11)16(13)15/h7,11-13,15-16H,5-6,8-9H2,1-4H3/b10-7-/t11-,12+,13?,15-,16+
InChIKeyXFGYOPQLYOWTTC-XDODGXGBSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate?
The IUPAC name of tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate (CID 25271370) is tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate.
What is the SMILES notation for tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate?
The canonical SMILES for tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate is C/C(=C/C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate?
The InChIKey is XFGYOPQLYOWTTC-XDODGXGBSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(8-14(18)19-17(2,3)4)7-13-15-11-5-6-12(9-11)16(13)15/h7,11-13,15-16H,5-6,8-9H2,1-4H3/b10-7-/t11-,12+,13?,15-,16+.
What are the key properties of tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate?
tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-methyl-4-[(1R,2S,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]but-3-enoate is sourced from PubChem (CID 25271370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).