(E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol

C12H20O2 — CID 71534139

IUPAC(E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol
SMILESC/C=C(\C)[C@H](O)[C@H](C)C#CC(C)(C)O
InChIInChI=1S/C12H20O2/c1-6-9(2)11(13)10(3)7-8-12(4,5)14/h6,10-11,13-14H,1-5H3/b9-6+/t10-,11+/m1/s1
InChIKeyRFBRSNGJUQPENB-FSZCPTMNSA-N
MW196.29 g/mol
LogP1.72
Rot. Bonds2

About (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol

(E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol (PubChem CID 71534139) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol.

Molecular Properties

Compound Name(E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol
PubChem CID71534139
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol
SMILESC/C=C(\C)[C@H](O)[C@H](C)C#CC(C)(C)O
InChIInChI=1S/C12H20O2/c1-6-9(2)11(13)10(3)7-8-12(4,5)14/h6,10-11,13-14H,1-5H3/b9-6+/t10-,11+/m1/s1
InChIKeyRFBRSNGJUQPENB-FSZCPTMNSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol with MolForge

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Related Compounds

(6E)-8-Hydroxylinalool
CID 5280678
Npc213918
CID 5352452
(2E,6S)-2,6-dimethylocta-2,7-diene-1,6-diol
CID 11206026
CID 188028
CID 188028
9-Hydroxynerolidol
CID 14414269
Hedychiol A
CID 10105633
3,7,11-Trimethyldodeca-1,6,10-triene-3,9-diol
CID 71360372
(3E,6E,8R,10S)-2,6,10-trimethyldodeca-3,6,11-triene-2,8,10-triol
CID 162847763
(3E,6E,8S,10S)-2,6,10-trimethyldodeca-3,6,11-triene-2,8,10-triol
CID 162847764
(3E,6E,8R,10R)-2,6,10-trimethyldodeca-3,6,11-triene-2,8,10-triol
CID 162847765
(3E,6E,8S,10R)-2,6,10-trimethyldodeca-3,6,11-triene-2,8,10-triol
CID 162847766
(2E,6E,10S)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 162879935

Frequently Asked Questions

What is the IUPAC name of (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol?
The IUPAC name of (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol (CID 71534139) is (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol.
What is the SMILES notation for (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol?
The canonical SMILES for (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol is C/C=C(\C)[C@H](O)[C@H](C)C#CC(C)(C)O.
What is the InChIKey of (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol?
The InChIKey is RFBRSNGJUQPENB-FSZCPTMNSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-9(2)11(13)10(3)7-8-12(4,5)14/h6,10-11,13-14H,1-5H3/b9-6+/t10-,11+/m1/s1.
What are the key properties of (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol?
(E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol has a molecular weight of 196.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6R)-2,5,7-trimethylnon-7-en-3-yne-2,6-diol is sourced from PubChem (CID 71534139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).