3-methoxy-2-methyloct-7-yn-4-one

C10H16O2 — CID 116708427

IUPAC3-methoxy-2-methyloct-7-yn-4-one
SMILESC#CCCC(=O)C(OC)C(C)C
InChIInChI=1S/C10H16O2/c1-5-6-7-9(11)10(12-4)8(2)3/h1,8,10H,6-7H2,2-4H3
InChIKeyQOPGWHYCMFYTSQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.64
Rot. Bonds5

About 3-methoxy-2-methyloct-7-yn-4-one

3-methoxy-2-methyloct-7-yn-4-one (PubChem CID 116708427) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methoxy-2-methyloct-7-yn-4-one.

Molecular Properties

Compound Name3-methoxy-2-methyloct-7-yn-4-one
PubChem CID116708427
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methoxy-2-methyloct-7-yn-4-one
SMILESC#CCCC(=O)C(OC)C(C)C
InChIInChI=1S/C10H16O2/c1-5-6-7-9(11)10(12-4)8(2)3/h1,8,10H,6-7H2,2-4H3
InChIKeyQOPGWHYCMFYTSQ-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxyoct-7-yn-4-one
CID 116707208
1,5-dimethoxy-6-methylheptan-4-one
CID 114854364
4-methoxy-5-methylhexan-3-one
CID 83225971
4-methoxy-5-methyl-3-oxohexanoic acid
CID 134207966
1-amino-3-methyloct-7-yn-4-one
CID 116594988
3-amino-2-methylnon-8-yn-4-one
CID 116548980
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
CID 101422018
1-methoxyoct-7-yn-4-one
CID 65092248
tert-butyl 3-oxohept-6-ynoate
CID 121216833
1-dimethoxyphosphorylhex-5-yn-2-one
CID 126455142
bis(hex-5-yn-2-yl) carbonate
CID 89437544

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyloct-7-yn-4-one?
The IUPAC name of 3-methoxy-2-methyloct-7-yn-4-one (CID 116708427) is 3-methoxy-2-methyloct-7-yn-4-one.
What is the SMILES notation for 3-methoxy-2-methyloct-7-yn-4-one?
The canonical SMILES for 3-methoxy-2-methyloct-7-yn-4-one is C#CCCC(=O)C(OC)C(C)C.
What is the InChIKey of 3-methoxy-2-methyloct-7-yn-4-one?
The InChIKey is QOPGWHYCMFYTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-6-7-9(11)10(12-4)8(2)3/h1,8,10H,6-7H2,2-4H3.
What are the key properties of 3-methoxy-2-methyloct-7-yn-4-one?
3-methoxy-2-methyloct-7-yn-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyloct-7-yn-4-one is sourced from PubChem (CID 116708427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).