4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol

C14H16O2 — CID 102162426

IUPAC4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol
SMILESC#CCC(O)(CC#C)CCc1ccc(C)o1
InChIInChI=1S/C14H16O2/c1-4-9-14(15,10-5-2)11-8-13-7-6-12(3)16-13/h1-2,6-7,15H,8-11H2,3H3
InChIKeyYDSJTQLOUKQUSA-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.30
Rot. Bonds5

About 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol

4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol (PubChem CID 102162426) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol.

Molecular Properties

Compound Name4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol
PubChem CID102162426
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol
SMILESC#CCC(O)(CC#C)CCc1ccc(C)o1
InChIInChI=1S/C14H16O2/c1-4-9-14(15,10-5-2)11-8-13-7-6-12(3)16-13/h1-2,6-7,15H,8-11H2,3H3
InChIKeyYDSJTQLOUKQUSA-UHFFFAOYSA-N
XLogP2.30
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol?
The IUPAC name of 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol (CID 102162426) is 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol.
What is the SMILES notation for 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol?
The canonical SMILES for 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol is C#CCC(O)(CC#C)CCc1ccc(C)o1.
What is the InChIKey of 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol?
The InChIKey is YDSJTQLOUKQUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-9-14(15,10-5-2)11-8-13-7-6-12(3)16-13/h1-2,6-7,15H,8-11H2,3H3.
What are the key properties of 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol?
4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol has a molecular weight of 216.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylfuran-2-yl)ethyl]hepta-1,6-diyn-4-ol is sourced from PubChem (CID 102162426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).