1-propan-2-yloxyhept-6-yn-2-one

C10H16O2 — CID 105127565

IUPAC1-propan-2-yloxyhept-6-yn-2-one
SMILESC#CCCCC(=O)COC(C)C
InChIInChI=1S/C10H16O2/c1-4-5-6-7-10(11)8-12-9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyBHKPUUALAIQOCH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds6

About 1-propan-2-yloxyhept-6-yn-2-one

1-propan-2-yloxyhept-6-yn-2-one (PubChem CID 105127565) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-propan-2-yloxyhept-6-yn-2-one.

Molecular Properties

Compound Name1-propan-2-yloxyhept-6-yn-2-one
PubChem CID105127565
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-propan-2-yloxyhept-6-yn-2-one
SMILESC#CCCCC(=O)COC(C)C
InChIInChI=1S/C10H16O2/c1-4-5-6-7-10(11)8-12-9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyBHKPUUALAIQOCH-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
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 1-propan-2-yloxyhept-6-yn-2-one?
The IUPAC name of 1-propan-2-yloxyhept-6-yn-2-one (CID 105127565) is 1-propan-2-yloxyhept-6-yn-2-one.
What is the SMILES notation for 1-propan-2-yloxyhept-6-yn-2-one?
The canonical SMILES for 1-propan-2-yloxyhept-6-yn-2-one is C#CCCCC(=O)COC(C)C.
What is the InChIKey of 1-propan-2-yloxyhept-6-yn-2-one?
The InChIKey is BHKPUUALAIQOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-7-10(11)8-12-9(2)3/h1,9H,5-8H2,2-3H3.
What are the key properties of 1-propan-2-yloxyhept-6-yn-2-one?
1-propan-2-yloxyhept-6-yn-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyhept-6-yn-2-one is sourced from PubChem (CID 105127565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).