(1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol

C14H24O2 — CID 134875292

IUPAC(1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCCCC[C@]1(O)C=C[C@@]2(C)CC[C@]1(OC)C2
InChIInChI=1S/C14H24O2/c1-4-5-6-13(15)9-7-12(2)8-10-14(13,11-12)16-3/h7,9,15H,4-6,8,10-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyOEKSGXUITDCKHK-IHRRRGAJSA-N
MW224.34 g/mol
LogP3.05
Rot. Bonds4

About (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol

(1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 134875292) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol
PubChem CID134875292
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCCCC[C@]1(O)C=C[C@@]2(C)CC[C@]1(OC)C2
InChIInChI=1S/C14H24O2/c1-4-5-6-13(15)9-7-12(2)8-10-14(13,11-12)16-3/h7,9,15H,4-6,8,10-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyOEKSGXUITDCKHK-IHRRRGAJSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol (CID 134875292) is (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol is CCCC[C@]1(O)C=C[C@@]2(C)CC[C@]1(OC)C2.
What is the InChIKey of (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is OEKSGXUITDCKHK-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-6-13(15)9-7-12(2)8-10-14(13,11-12)16-3/h7,9,15H,4-6,8,10-11H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol?
(1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 224.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-butyl-1-methoxy-5-methylbicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 134875292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).