(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol

C11H22O2 — CID 59678397

IUPAC(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol
SMILESCO[C@H]([C@@H](C)C=C(C)C)[C@@H](C)CO
InChIInChI=1S/C11H22O2/c1-8(2)6-9(3)11(13-5)10(4)7-12/h6,9-12H,7H2,1-5H3/t9-,10-,11+/m0/s1
InChIKeyBENPUMOZUMKLRB-GARJFASQSA-N
MW186.29 g/mol
LogP2.23
Rot. Bonds5

About (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol

(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol (PubChem CID 59678397) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol.

Molecular Properties

Compound Name(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol
PubChem CID59678397
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol
SMILESCO[C@H]([C@@H](C)C=C(C)C)[C@@H](C)CO
InChIInChI=1S/C11H22O2/c1-8(2)6-9(3)11(13-5)10(4)7-12/h6,9-12H,7H2,1-5H3/t9-,10-,11+/m0/s1
InChIKeyBENPUMOZUMKLRB-GARJFASQSA-N
XLogP2.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol?
The IUPAC name of (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol (CID 59678397) is (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol.
What is the SMILES notation for (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol?
The canonical SMILES for (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol is CO[C@H]([C@@H](C)C=C(C)C)[C@@H](C)CO.
What is the InChIKey of (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol?
The InChIKey is BENPUMOZUMKLRB-GARJFASQSA-N. The full InChI is InChI=1S/C11H22O2/c1-8(2)6-9(3)11(13-5)10(4)7-12/h6,9-12H,7H2,1-5H3/t9-,10-,11+/m0/s1.
What are the key properties of (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol?
(2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol has a molecular weight of 186.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-methoxy-2,4,6-trimethylhept-5-en-1-ol is sourced from PubChem (CID 59678397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).