7-(furan-2-yl)hept-6-yn-2-one

C11H12O2 — CID 101478956

IUPAC7-(furan-2-yl)hept-6-yn-2-one
SMILESCC(=O)CCCC#Cc1ccco1
InChIInChI=1S/C11H12O2/c1-10(12)6-3-2-4-7-11-8-5-9-13-11/h5,8-9H,2-3,6H2,1H3
InChIKeyKSXUUINNTXQDBE-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.39
Rot. Bonds3

About 7-(furan-2-yl)hept-6-yn-2-one

7-(furan-2-yl)hept-6-yn-2-one (PubChem CID 101478956) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 7-(furan-2-yl)hept-6-yn-2-one.

Molecular Properties

Compound Name7-(furan-2-yl)hept-6-yn-2-one
PubChem CID101478956
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name7-(furan-2-yl)hept-6-yn-2-one
SMILESCC(=O)CCCC#Cc1ccco1
InChIInChI=1S/C11H12O2/c1-10(12)6-3-2-4-7-11-8-5-9-13-11/h5,8-9H,2-3,6H2,1H3
InChIKeyKSXUUINNTXQDBE-UHFFFAOYSA-N
XLogP2.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-(furan-2-yl)hept-6-yn-2-one?
The IUPAC name of 7-(furan-2-yl)hept-6-yn-2-one (CID 101478956) is 7-(furan-2-yl)hept-6-yn-2-one.
What is the SMILES notation for 7-(furan-2-yl)hept-6-yn-2-one?
The canonical SMILES for 7-(furan-2-yl)hept-6-yn-2-one is CC(=O)CCCC#Cc1ccco1.
What is the InChIKey of 7-(furan-2-yl)hept-6-yn-2-one?
The InChIKey is KSXUUINNTXQDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-10(12)6-3-2-4-7-11-8-5-9-13-11/h5,8-9H,2-3,6H2,1H3.
What are the key properties of 7-(furan-2-yl)hept-6-yn-2-one?
7-(furan-2-yl)hept-6-yn-2-one has a molecular weight of 176.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)hept-6-yn-2-one is sourced from PubChem (CID 101478956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).