(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol

C10H16O2 — CID 92840164

IUPAC(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol
SMILESC#C[C@@](C)(O)CC/C=C(\C)CO
InChIInChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h1,6,11-12H,5,7-8H2,2-3H3/b9-6+/t10-/m1/s1
InChIKeyRXWGDTVJGRJDLD-OLKPEBQYSA-N
MW168.24 g/mol
LogP1.09
Rot. Bonds4

About (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol

(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol (PubChem CID 92840164) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol.

Molecular Properties

Compound Name(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol
PubChem CID92840164
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol
SMILESC#C[C@@](C)(O)CC/C=C(\C)CO
InChIInChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h1,6,11-12H,5,7-8H2,2-3H3/b9-6+/t10-/m1/s1
InChIKeyRXWGDTVJGRJDLD-OLKPEBQYSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.09
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'}

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Related Compounds

(6E)-3,7,11-trimethyl(1,2-13C2)dodeca-6,10-dien-1-yn-3-ol
CID 165353227
3,7,11,15-tetramethylhexadeca-10,14-dien-1-yn-3-ol
CID 162691534
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031
3,6-dimethylhept-5-en-1-yn-3-ol
CID 154089288
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
(2E,6S,7S,10E,14E,18S,19S,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-1,6,7,18,19,24-hexol
CID 101223934
5-methoxy-3-methylpent-1-yn-3-ol
CID 13304240
(2E,6S,7S,10S)-2,6,10-trimethyldodeca-2,11-diene-1,6,7,10-tetrol
CID 162968416
2,6,10,14-tetramethylhexadeca-2,6,11,15-tetraene-1,10,14-triol
CID 163127323
(E,6R)-2,6-dimethyl-8-phenylmethoxyoct-2-ene-1,6-diol
CID 11219680
(E)-5-chloro-2-methylpent-2-en-1-ol
CID 11094667
5-bromo-2-methylpent-2-en-1-ol
CID 54337181

Frequently Asked Questions

What is the IUPAC name of (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol?
The IUPAC name of (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol (CID 92840164) is (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol.
What is the SMILES notation for (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol?
The canonical SMILES for (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol is C#C[C@@](C)(O)CC/C=C(\C)CO.
What is the InChIKey of (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol?
The InChIKey is RXWGDTVJGRJDLD-OLKPEBQYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h1,6,11-12H,5,7-8H2,2-3H3/b9-6+/t10-/m1/s1.
What are the key properties of (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol?
(E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol has a molecular weight of 168.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-2,6-dimethyloct-2-en-7-yne-1,6-diol is sourced from PubChem (CID 92840164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).