3-propylhept-6-yn-2-one

C10H16O — CID 10080579

IUPAC3-propylhept-6-yn-2-one
SMILESC#CCCC(CCC)C(C)=O
InChIInChI=1S/C10H16O/c1-4-6-8-10(7-5-2)9(3)11/h1,10H,5-8H2,2-3H3
InChIKeyQJDNGYLTPPFPRV-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.41
Rot. Bonds5

About 3-propylhept-6-yn-2-one

3-propylhept-6-yn-2-one (PubChem CID 10080579) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-propylhept-6-yn-2-one.

Molecular Properties

Compound Name3-propylhept-6-yn-2-one
PubChem CID10080579
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-propylhept-6-yn-2-one
SMILESC#CCCC(CCC)C(C)=O
InChIInChI=1S/C10H16O/c1-4-6-8-10(7-5-2)9(3)11/h1,10H,5-8H2,2-3H3
InChIKeyQJDNGYLTPPFPRV-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-propylhept-6-yn-2-one?
The IUPAC name of 3-propylhept-6-yn-2-one (CID 10080579) is 3-propylhept-6-yn-2-one.
What is the SMILES notation for 3-propylhept-6-yn-2-one?
The canonical SMILES for 3-propylhept-6-yn-2-one is C#CCCC(CCC)C(C)=O.
What is the InChIKey of 3-propylhept-6-yn-2-one?
The InChIKey is QJDNGYLTPPFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-4-6-8-10(7-5-2)9(3)11/h1,10H,5-8H2,2-3H3.
What are the key properties of 3-propylhept-6-yn-2-one?
3-propylhept-6-yn-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylhept-6-yn-2-one is sourced from PubChem (CID 10080579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).