6-but-3-ynyl-2,5-dimethyloxan-3-ol

C11H18O2 — CID 85427471

IUPAC6-but-3-ynyl-2,5-dimethyloxan-3-ol
SMILESC#CCCC1OC(C)C(O)CC1C
InChIInChI=1S/C11H18O2/c1-4-5-6-11-8(2)7-10(12)9(3)13-11/h1,8-12H,5-7H2,2-3H3
InChIKeyIXMQATPAFUWWFE-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.57
Rot. Bonds2

About 6-but-3-ynyl-2,5-dimethyloxan-3-ol

6-but-3-ynyl-2,5-dimethyloxan-3-ol (PubChem CID 85427471) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-but-3-ynyl-2,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name6-but-3-ynyl-2,5-dimethyloxan-3-ol
PubChem CID85427471
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-but-3-ynyl-2,5-dimethyloxan-3-ol
SMILESC#CCCC1OC(C)C(O)CC1C
InChIInChI=1S/C11H18O2/c1-4-5-6-11-8(2)7-10(12)9(3)13-11/h1,8-12H,5-7H2,2-3H3
InChIKeyIXMQATPAFUWWFE-UHFFFAOYSA-N
XLogP1.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol
CID 167642620
(4S)-4-but-3-ynyl-2-methyl-1,3-dioxolane
CID 58067899
3-but-3-ynyl-N-methylcyclopentan-1-amine
CID 64505187
(3R,6S)-2-methyl-6-methyliodanuidyloxane-3,5-diol
CID 163453977
(2S,3S,5R)-2-tert-butyl-6-methyloxane-3,5-diol
CID 164829805
[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 9308
[(1S,2R)-2-hydroxycyclopropyl]-dimethyl-prop-2-ynylazanium
CID 160919925
5-hexyl-4-methyloxolan-2-ol
CID 14120381
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
[(2S,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 11066550
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812

Frequently Asked Questions

What is the IUPAC name of 6-but-3-ynyl-2,5-dimethyloxan-3-ol?
The IUPAC name of 6-but-3-ynyl-2,5-dimethyloxan-3-ol (CID 85427471) is 6-but-3-ynyl-2,5-dimethyloxan-3-ol.
What is the SMILES notation for 6-but-3-ynyl-2,5-dimethyloxan-3-ol?
The canonical SMILES for 6-but-3-ynyl-2,5-dimethyloxan-3-ol is C#CCCC1OC(C)C(O)CC1C.
What is the InChIKey of 6-but-3-ynyl-2,5-dimethyloxan-3-ol?
The InChIKey is IXMQATPAFUWWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-11-8(2)7-10(12)9(3)13-11/h1,8-12H,5-7H2,2-3H3.
What are the key properties of 6-but-3-ynyl-2,5-dimethyloxan-3-ol?
6-but-3-ynyl-2,5-dimethyloxan-3-ol has a molecular weight of 182.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-ynyl-2,5-dimethyloxan-3-ol is sourced from PubChem (CID 85427471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).