1,1-dimethoxyheptan-3-one

C9H18O3 — CID 10397274

IUPAC1,1-dimethoxyheptan-3-one
SMILESCCCCC(=O)CC(OC)OC
InChIInChI=1S/C9H18O3/c1-4-5-6-8(10)7-9(11-2)12-3/h9H,4-7H2,1-3H3
InChIKeyVGNOXXCGORNIAC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds7

About 1,1-dimethoxyheptan-3-one

1,1-dimethoxyheptan-3-one (PubChem CID 10397274) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,1-dimethoxyheptan-3-one.

Molecular Properties

Compound Name1,1-dimethoxyheptan-3-one
PubChem CID10397274
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,1-dimethoxyheptan-3-one
SMILESCCCCC(=O)CC(OC)OC
InChIInChI=1S/C9H18O3/c1-4-5-6-8(10)7-9(11-2)12-3/h9H,4-7H2,1-3H3
InChIKeyVGNOXXCGORNIAC-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
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-aminooctan-4-one
CID 116555826
N-butyl-3,3-dimethoxypropanamide
CID 138705714
ethyl 2-chloro-4-oxooctanoate
CID 87728397
methyl 3-oxoheptanoate
CID 546075
2-propylsulfanyloctan-4-one
CID 88902639
2-methylhexadecan-4-one
CID 63411798
methyl (3R)-3-methyl-5-oxoundecanoate
CID 13198418
methanol;octan-4-one
CID 174820687
dodecan-5-one
CID 29771
tridecane-4,9-dione
CID 166698782
7-methyldec-8-en-5-one
CID 71382182
1-methoxypentyl acetate
CID 18000534

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyheptan-3-one?
The IUPAC name of 1,1-dimethoxyheptan-3-one (CID 10397274) is 1,1-dimethoxyheptan-3-one.
What is the SMILES notation for 1,1-dimethoxyheptan-3-one?
The canonical SMILES for 1,1-dimethoxyheptan-3-one is CCCCC(=O)CC(OC)OC.
What is the InChIKey of 1,1-dimethoxyheptan-3-one?
The InChIKey is VGNOXXCGORNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-8(10)7-9(11-2)12-3/h9H,4-7H2,1-3H3.
What are the key properties of 1,1-dimethoxyheptan-3-one?
1,1-dimethoxyheptan-3-one has a molecular weight of 174.24 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyheptan-3-one is sourced from PubChem (CID 10397274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).