7-methoxy-6-methylhept-1-yn-4-one

C9H14O2 — CID 105076443

IUPAC7-methoxy-6-methylhept-1-yn-4-one
SMILESC#CCC(=O)CC(C)COC
InChIInChI=1S/C9H14O2/c1-4-5-9(10)6-8(2)7-11-3/h1,8H,5-7H2,2-3H3
InChIKeyNMCSEJLJKFYGOR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.25
Rot. Bonds5

About 7-methoxy-6-methylhept-1-yn-4-one

7-methoxy-6-methylhept-1-yn-4-one (PubChem CID 105076443) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 7-methoxy-6-methylhept-1-yn-4-one.

Molecular Properties

Compound Name7-methoxy-6-methylhept-1-yn-4-one
PubChem CID105076443
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name7-methoxy-6-methylhept-1-yn-4-one
SMILESC#CCC(=O)CC(C)COC
InChIInChI=1S/C9H14O2/c1-4-5-9(10)6-8(2)7-11-3/h1,8H,5-7H2,2-3H3
InChIKeyNMCSEJLJKFYGOR-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.25
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

1-ethoxy-5-methoxy-4-methylpentan-2-one
CID 105114767
N-but-3-yn-2-yl-4-methoxy-3-methylbutanamide
CID 114389809
4-methoxy-3-methylbutanoate
CID 22362636
4-methoxy-3-methyl-N-pent-1-yn-3-ylbutanamide
CID 103578918
8,8,8-trifluoro-1-methoxy-2-methyloctan-4-one
CID 105123384
1-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-methylpentan-2-one
CID 105116960
6-(ethylamino)hept-1-yn-4-one
CID 116566586
5-methoxy-4-methyl-1-thiophen-2-ylpentan-2-one
CID 105088730
(3S)-4-methoxy-3-methylbutan-1-ol
CID 87593216
3-(111C)methoxyprop-1-yne
CID 58004452
6-(2-methoxyethoxy)-5-methylhex-1-en-3-one
CID 158126506
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-3-methylbutanamide
CID 115772100

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methylhept-1-yn-4-one?
The IUPAC name of 7-methoxy-6-methylhept-1-yn-4-one (CID 105076443) is 7-methoxy-6-methylhept-1-yn-4-one.
What is the SMILES notation for 7-methoxy-6-methylhept-1-yn-4-one?
The canonical SMILES for 7-methoxy-6-methylhept-1-yn-4-one is C#CCC(=O)CC(C)COC.
What is the InChIKey of 7-methoxy-6-methylhept-1-yn-4-one?
The InChIKey is NMCSEJLJKFYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-9(10)6-8(2)7-11-3/h1,8H,5-7H2,2-3H3.
What are the key properties of 7-methoxy-6-methylhept-1-yn-4-one?
7-methoxy-6-methylhept-1-yn-4-one has a molecular weight of 154.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methylhept-1-yn-4-one is sourced from PubChem (CID 105076443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).