2-hept-1-ynyloxolane

C11H18O — CID 10103522

IUPAC2-hept-1-ynyloxolane
SMILESCCCCCC#CC1CCCO1
InChIInChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h11H,2-5,7,9-10H2,1H3
InChIKeyQCJRSCSMMJFIJB-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.75
Rot. Bonds3

About 2-hept-1-ynyloxolane

2-hept-1-ynyloxolane (PubChem CID 10103522) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-hept-1-ynyloxolane.

Molecular Properties

Compound Name2-hept-1-ynyloxolane
PubChem CID10103522
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-hept-1-ynyloxolane
SMILESCCCCCC#CC1CCCO1
InChIInChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h11H,2-5,7,9-10H2,1H3
InChIKeyQCJRSCSMMJFIJB-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyloxolane?
The IUPAC name of 2-hept-1-ynyloxolane (CID 10103522) is 2-hept-1-ynyloxolane.
What is the SMILES notation for 2-hept-1-ynyloxolane?
The canonical SMILES for 2-hept-1-ynyloxolane is CCCCCC#CC1CCCO1.
What is the InChIKey of 2-hept-1-ynyloxolane?
The InChIKey is QCJRSCSMMJFIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h11H,2-5,7,9-10H2,1H3.
What are the key properties of 2-hept-1-ynyloxolane?
2-hept-1-ynyloxolane has a molecular weight of 166.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyloxolane is sourced from PubChem (CID 10103522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).