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

C10H18O2 — CID 103847152

IUPAC6-methoxy-2,6-dimethylhept-2-en-4-one
SMILESCOC(C)(C)CC(=O)C=C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-9(11)7-10(3,4)12-5/h6H,7H2,1-5H3
InChIKeyRJUPLENUPUTHJB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds4

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

6-methoxy-2,6-dimethylhept-2-en-4-one (PubChem CID 103847152) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 6-methoxy-2,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name6-methoxy-2,6-dimethylhept-2-en-4-one
PubChem CID103847152
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name6-methoxy-2,6-dimethylhept-2-en-4-one
SMILESCOC(C)(C)CC(=O)C=C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-9(11)7-10(3,4)12-5/h6H,7H2,1-5H3
InChIKeyRJUPLENUPUTHJB-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

2,2-dimethyl-6-propan-2-yl-3H-pyran-4-one
CID 13611567
2,2,6-Trimethyl-2,3-dihydro-4H-pyran-4-one
CID 12714412
6-Hydroxy-2,6-dimethylhept-2-en-4-one (Semiphorone)
CID 15890165
Geranylmethylather
CID 129641591
3-Methyl-7-methoxyhept-3-en-5-one
CID 129787313
3-Ethyl-7-methoxyhept-3-en-5-one
CID 129787385
Methyl trans-geranylacetate
CID 129802549
2,2-Dimethyl-6-butyl-2,3-dihydro-4-pyrone
CID 129808192
6-ethyl-2,2-dimethyl-3H-pyran-4-one
CID 13611566
(Z)-6-methoxy-2,8-dimethylnon-5-en-4-one
CID 118001717
4-Hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one
CID 118038509
4-Hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one
CID 118678911

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,6-dimethylhept-2-en-4-one?
The IUPAC name of 6-methoxy-2,6-dimethylhept-2-en-4-one (CID 103847152) is 6-methoxy-2,6-dimethylhept-2-en-4-one.
What is the SMILES notation for 6-methoxy-2,6-dimethylhept-2-en-4-one?
The canonical SMILES for 6-methoxy-2,6-dimethylhept-2-en-4-one is COC(C)(C)CC(=O)C=C(C)C.
What is the InChIKey of 6-methoxy-2,6-dimethylhept-2-en-4-one?
The InChIKey is RJUPLENUPUTHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-9(11)7-10(3,4)12-5/h6H,7H2,1-5H3.
What are the key properties of 6-methoxy-2,6-dimethylhept-2-en-4-one?
6-methoxy-2,6-dimethylhept-2-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 4 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-2-en-4-one is sourced from PubChem (CID 103847152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).