[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate

C17H26O2 — CID 162914133

IUPAC[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C=C(C)[C@]23CCC[C@]12CC[C@@H]3C
InChIInChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16-,17+/m0/s1
InChIKeyRXXAPCMCUQFCMQ-OSMBCOQSSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds2

About [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate

[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate (PubChem CID 162914133) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
PubChem CID162914133
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C=C(C)[C@]23CCC[C@]12CC[C@@H]3C
InChIInChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16-,17+/m0/s1
InChIKeyRXXAPCMCUQFCMQ-OSMBCOQSSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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 [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate?
The IUPAC name of [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate (CID 162914133) is [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate.
What is the SMILES notation for [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate?
The canonical SMILES for [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate is CC(=O)OC[C@]1(C)C=C(C)[C@]23CCC[C@]12CC[C@@H]3C.
What is the InChIKey of [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate?
The InChIKey is RXXAPCMCUQFCMQ-OSMBCOQSSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16-,17+/m0/s1.
What are the key properties of [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate?
[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate is sourced from PubChem (CID 162914133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).