1,1-dimethoxy-5-methylhexan-2-one

C9H18O3 — CID 79493204

IUPAC1,1-dimethoxy-5-methylhexan-2-one
SMILESCOC(OC)C(=O)CCC(C)C
InChIInChI=1S/C9H18O3/c1-7(2)5-6-8(10)9(11-3)12-4/h7,9H,5-6H2,1-4H3
InChIKeyQNOVCKYJIILRCV-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds6

About 1,1-dimethoxy-5-methylhexan-2-one

1,1-dimethoxy-5-methylhexan-2-one (PubChem CID 79493204) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,1-dimethoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-5-methylhexan-2-one
PubChem CID79493204
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,1-dimethoxy-5-methylhexan-2-one
SMILESCOC(OC)C(=O)CCC(C)C
InChIInChI=1S/C9H18O3/c1-7(2)5-6-8(10)9(11-3)12-4/h7,9H,5-6H2,1-4H3
InChIKeyQNOVCKYJIILRCV-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-methylheptan-3-one
CID 79617250
6-hydroxy-2,9-dimethyldecan-5-one
CID 44721103
5,5,5-trifluoro-1,1-dimethoxypentan-2-one
CID 79493425
2-ethoxy-6-methylheptan-3-one
CID 64539848
magnesium;hydride;4-methylpentanoic acid
CID 174689724
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
methyl 4-methylpentaneperoxoate
CID 89052097
1,1-dimethoxyhept-6-en-2-one
CID 79492734
9-methyl-5-propan-2-yldecane-4,6-dione
CID 141004333
2-cyclopropyl-6-methylheptan-3-one
CID 114966781
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-5-methylhexan-2-one?
The IUPAC name of 1,1-dimethoxy-5-methylhexan-2-one (CID 79493204) is 1,1-dimethoxy-5-methylhexan-2-one.
What is the SMILES notation for 1,1-dimethoxy-5-methylhexan-2-one?
The canonical SMILES for 1,1-dimethoxy-5-methylhexan-2-one is COC(OC)C(=O)CCC(C)C.
What is the InChIKey of 1,1-dimethoxy-5-methylhexan-2-one?
The InChIKey is QNOVCKYJIILRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)5-6-8(10)9(11-3)12-4/h7,9H,5-6H2,1-4H3.
What are the key properties of 1,1-dimethoxy-5-methylhexan-2-one?
1,1-dimethoxy-5-methylhexan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-5-methylhexan-2-one is sourced from PubChem (CID 79493204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).