acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane

C12H28O3 — CID 159584740

IUPACacetylene;2-(1-hydroxyethyl)oxan-3-ol;methane
SMILESC.C.C.C#C.CC(O)C1OCCCC1O
InChIInChI=1S/C7H14O3.C2H2.3CH4/c1-5(8)7-6(9)3-2-4-10-7;1-2;;;/h5-9H,2-4H2,1H3;1-2H;3*1H4
InChIKeyMJLWEIPSNMLOTN-UHFFFAOYSA-N
MW220.35 g/mol
LogP2.06
Rot. Bonds1

About acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane

acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane (PubChem CID 159584740) has the molecular formula C12H28O3 and a molecular weight of 220.35 g/mol. Its IUPAC name is acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane.

Molecular Properties

Compound Nameacetylene;2-(1-hydroxyethyl)oxan-3-ol;methane
PubChem CID159584740
Molecular FormulaC12H28O3
Molecular Weight220.35 g/mol
Exact Mass220.20
IUPAC Nameacetylene;2-(1-hydroxyethyl)oxan-3-ol;methane
SMILESC.C.C.C#C.CC(O)C1OCCCC1O
InChIInChI=1S/C7H14O3.C2H2.3CH4/c1-5(8)7-6(9)3-2-4-10-7;1-2;;;/h5-9H,2-4H2,1H3;1-2H;3*1H4
InChIKeyMJLWEIPSNMLOTN-UHFFFAOYSA-N
XLogP2.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane?
The IUPAC name of acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane (CID 159584740) is acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane.
What is the SMILES notation for acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane?
The canonical SMILES for acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane is C.C.C.C#C.CC(O)C1OCCCC1O.
What is the InChIKey of acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane?
The InChIKey is MJLWEIPSNMLOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C2H2.3CH4/c1-5(8)7-6(9)3-2-4-10-7;1-2;;;/h5-9H,2-4H2,1H3;1-2H;3*1H4.
What are the key properties of acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane?
acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane has a molecular weight of 220.35 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-(1-hydroxyethyl)oxan-3-ol;methane is sourced from PubChem (CID 159584740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).