6-methoxy-2,6-dimethylhept-1-en-3-one

C10H18O2 — CID 103446342

IUPAC6-methoxy-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)(C)OC
InChIInChI=1S/C10H18O2/c1-8(2)9(11)6-7-10(3,4)12-5/h1,6-7H2,2-5H3
InChIKeyVMHQSUATHQQJAT-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds5

About 6-methoxy-2,6-dimethylhept-1-en-3-one

6-methoxy-2,6-dimethylhept-1-en-3-one (PubChem CID 103446342) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 6-methoxy-2,6-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name6-methoxy-2,6-dimethylhept-1-en-3-one
PubChem CID103446342
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name6-methoxy-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)(C)OC
InChIInChI=1S/C10H18O2/c1-8(2)9(11)6-7-10(3,4)12-5/h1,6-7H2,2-5H3
InChIKeyVMHQSUATHQQJAT-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-2-methylhept-1-en-3-one
CID 21337066
7-Ethoxy-7-methyl-3-methylideneoctan-4-one
CID 123429345
2-Methoxy-2-methyl-5-methylideneheptan-3-one
CID 79202716
6-Methoxy-2,6-dimethylhept-1-en-4-one
CID 103023336
5-Methoxy-2,5-dimethylhex-1-en-3-one
CID 103023337
2-Methoxy-2-methyl-6-methylideneoctan-4-one
CID 103023338
2-Methoxy-2,7-dimethyloct-7-en-4-one
CID 103023523
7-Methoxy-7-methyloct-1-en-4-one
CID 103035423
6-Methoxy-2,4-dimethylhex-1-en-3-one
CID 103446487
3-Ethyl-7-methoxy-7-methyloct-2-en-4-one
CID 103447279
6-Methoxy-6-methylhept-1-en-3-one
CID 103453549
7-Methoxy-2,6-dimethylhept-1-en-4-one
CID 105112647

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,6-dimethylhept-1-en-3-one?
The IUPAC name of 6-methoxy-2,6-dimethylhept-1-en-3-one (CID 103446342) is 6-methoxy-2,6-dimethylhept-1-en-3-one.
What is the SMILES notation for 6-methoxy-2,6-dimethylhept-1-en-3-one?
The canonical SMILES for 6-methoxy-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)CCC(C)(C)OC.
What is the InChIKey of 6-methoxy-2,6-dimethylhept-1-en-3-one?
The InChIKey is VMHQSUATHQQJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)9(11)6-7-10(3,4)12-5/h1,6-7H2,2-5H3.
What are the key properties of 6-methoxy-2,6-dimethylhept-1-en-3-one?
6-methoxy-2,6-dimethylhept-1-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 103446342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).