2-methoxyhept-5-yn-3-ol

C8H14O2 — CID 79617738

IUPAC2-methoxyhept-5-yn-3-ol
SMILESCC#CCC(O)C(C)OC
InChIInChI=1S/C8H14O2/c1-4-5-6-8(9)7(2)10-3/h7-9H,6H2,1-3H3
InChIKeyCSNIKKZFLPOTAB-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.80
Rot. Bonds3

About 2-methoxyhept-5-yn-3-ol

2-methoxyhept-5-yn-3-ol (PubChem CID 79617738) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methoxyhept-5-yn-3-ol.

Molecular Properties

Compound Name2-methoxyhept-5-yn-3-ol
PubChem CID79617738
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methoxyhept-5-yn-3-ol
SMILESCC#CCC(O)C(C)OC
InChIInChI=1S/C8H14O2/c1-4-5-6-8(9)7(2)10-3/h7-9H,6H2,1-3H3
InChIKeyCSNIKKZFLPOTAB-UHFFFAOYSA-N
XLogP0.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.80
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 2-methoxyhept-5-yn-3-ol?
The IUPAC name of 2-methoxyhept-5-yn-3-ol (CID 79617738) is 2-methoxyhept-5-yn-3-ol.
What is the SMILES notation for 2-methoxyhept-5-yn-3-ol?
The canonical SMILES for 2-methoxyhept-5-yn-3-ol is CC#CCC(O)C(C)OC.
What is the InChIKey of 2-methoxyhept-5-yn-3-ol?
The InChIKey is CSNIKKZFLPOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6-8(9)7(2)10-3/h7-9H,6H2,1-3H3.
What are the key properties of 2-methoxyhept-5-yn-3-ol?
2-methoxyhept-5-yn-3-ol has a molecular weight of 142.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyhept-5-yn-3-ol is sourced from PubChem (CID 79617738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).