4-methoxy-3,6-dimethylhept-6-en-2-one

C10H18O2 — CID 90823803

IUPAC4-methoxy-3,6-dimethylhept-6-en-2-one
SMILESC=C(C)CC(OC)C(C)C(C)=O
InChIInChI=1S/C10H18O2/c1-7(2)6-10(12-5)8(3)9(4)11/h8,10H,1,6H2,2-5H3
InChIKeyKZAMCTOMPAZKBY-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds5

About 4-methoxy-3,6-dimethylhept-6-en-2-one

4-methoxy-3,6-dimethylhept-6-en-2-one (PubChem CID 90823803) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-methoxy-3,6-dimethylhept-6-en-2-one.

Molecular Properties

Compound Name4-methoxy-3,6-dimethylhept-6-en-2-one
PubChem CID90823803
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-methoxy-3,6-dimethylhept-6-en-2-one
SMILESC=C(C)CC(OC)C(C)C(C)=O
InChIInChI=1S/C10H18O2/c1-7(2)6-10(12-5)8(3)9(4)11/h8,10H,1,6H2,2-5H3
InChIKeyKZAMCTOMPAZKBY-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S)-2-methoxy-4-methylidenecyclopentyl]ethanone
CID 134980986
5-Methoxy-2,4-dimethylhex-1-en-3-one
CID 23565616
3-Methoxy-2,5-dimethylhex-5-enal
CID 90744251
5-Methoxy-3,6-dimethylcyclohex-2-en-1-one
CID 91490765
(3R,4S)-4-methoxy-3-methyloct-7-en-2-one
CID 117635845
5-Methoxy-9-methyl-7-methylidenedecan-3-one
CID 166967382
3-Acetyl-4-methylpent-4-en-2-olate
CID 101227109
(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one
CID 102142956

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,6-dimethylhept-6-en-2-one?
The IUPAC name of 4-methoxy-3,6-dimethylhept-6-en-2-one (CID 90823803) is 4-methoxy-3,6-dimethylhept-6-en-2-one.
What is the SMILES notation for 4-methoxy-3,6-dimethylhept-6-en-2-one?
The canonical SMILES for 4-methoxy-3,6-dimethylhept-6-en-2-one is C=C(C)CC(OC)C(C)C(C)=O.
What is the InChIKey of 4-methoxy-3,6-dimethylhept-6-en-2-one?
The InChIKey is KZAMCTOMPAZKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)6-10(12-5)8(3)9(4)11/h8,10H,1,6H2,2-5H3.
What are the key properties of 4-methoxy-3,6-dimethylhept-6-en-2-one?
4-methoxy-3,6-dimethylhept-6-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,6-dimethylhept-6-en-2-one is sourced from PubChem (CID 90823803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).