8-methoxy-7-methyldec-1-yn-4-one

C12H20O2 — CID 174356167

IUPAC8-methoxy-7-methyldec-1-yn-4-one
SMILESC#CCC(=O)CCC(C)C(CC)OC
InChIInChI=1S/C12H20O2/c1-5-7-11(13)9-8-10(3)12(6-2)14-4/h1,10,12H,6-9H2,2-4H3
InChIKeyWRVRHQIPEZIBKU-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.42
Rot. Bonds7

About 8-methoxy-7-methyldec-1-yn-4-one

8-methoxy-7-methyldec-1-yn-4-one (PubChem CID 174356167) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 8-methoxy-7-methyldec-1-yn-4-one.

Molecular Properties

Compound Name8-methoxy-7-methyldec-1-yn-4-one
PubChem CID174356167
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name8-methoxy-7-methyldec-1-yn-4-one
SMILESC#CCC(=O)CCC(C)C(CC)OC
InChIInChI=1S/C12H20O2/c1-5-7-11(13)9-8-10(3)12(6-2)14-4/h1,10,12H,6-9H2,2-4H3
InChIKeyWRVRHQIPEZIBKU-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 8-methoxy-7-methyldec-1-yn-4-one?
The IUPAC name of 8-methoxy-7-methyldec-1-yn-4-one (CID 174356167) is 8-methoxy-7-methyldec-1-yn-4-one.
What is the SMILES notation for 8-methoxy-7-methyldec-1-yn-4-one?
The canonical SMILES for 8-methoxy-7-methyldec-1-yn-4-one is C#CCC(=O)CCC(C)C(CC)OC.
What is the InChIKey of 8-methoxy-7-methyldec-1-yn-4-one?
The InChIKey is WRVRHQIPEZIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-11(13)9-8-10(3)12(6-2)14-4/h1,10,12H,6-9H2,2-4H3.
What are the key properties of 8-methoxy-7-methyldec-1-yn-4-one?
8-methoxy-7-methyldec-1-yn-4-one has a molecular weight of 196.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-7-methyldec-1-yn-4-one is sourced from PubChem (CID 174356167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).