(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol

C11H18O2 — CID 6365951

IUPAC(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
SMILESCCC(O)(C#C/C(C)=C/CO)CC
InChIInChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3/b10-7+
InChIKeyOVHYGGOAWKXJLR-JXMROGBWSA-N
MW182.26 g/mol
LogP1.48
Rot. Bonds3

About (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol

(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol (PubChem CID 6365951) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol.

Molecular Properties

Compound Name(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
PubChem CID6365951
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
SMILESCCC(O)(C#C/C(C)=C/CO)CC
InChIInChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3/b10-7+
InChIKeyOVHYGGOAWKXJLR-JXMROGBWSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethyl-4-hydroxyhex-2-ynoate
CID 131861098
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
CID 54498215
1-chloro-3-ethylpent-1-yn-3-ol
CID 24092
(Z)-5-(4-fluorophenyl)-3-methylpent-2-en-4-yn-1-ol
CID 22730943
(E)-3-methyl-5-phenylpent-2-en-4-yn-1-ol
CID 10797282
3-ethylpent-4-yne-1,3-diol
CID 59660057
4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
CID 23271785
3-ethyl-6,7-dimethyloct-4-yn-3-ol
CID 89115001
(E)-3-methyl(411C)but-2-en-1-ol
CID 11693897
carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
CID 175355111
(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
CID 92529620
3-methylbut-2-en-1-ol;hydrate
CID 172859141

Frequently Asked Questions

What is the IUPAC name of (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
The IUPAC name of (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol (CID 6365951) is (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol.
What is the SMILES notation for (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
The canonical SMILES for (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol is CCC(O)(C#C/C(C)=C/CO)CC.
What is the InChIKey of (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
The InChIKey is OVHYGGOAWKXJLR-JXMROGBWSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3/b10-7+.
What are the key properties of (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol has a molecular weight of 182.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol is sourced from PubChem (CID 6365951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).