1,1-dimethoxy-5-methylheptane-2,4-dione

C10H18O4 — CID 165474571

IUPAC1,1-dimethoxy-5-methylheptane-2,4-dione
SMILESCCC(C)C(=O)CC(=O)C(OC)OC
InChIInChI=1S/C10H18O4/c1-5-7(2)8(11)6-9(12)10(13-3)14-4/h7,10H,5-6H2,1-4H3
InChIKeyJXLPZUYDXLIGNI-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.18
Rot. Bonds7

About 1,1-dimethoxy-5-methylheptane-2,4-dione

1,1-dimethoxy-5-methylheptane-2,4-dione (PubChem CID 165474571) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,1-dimethoxy-5-methylheptane-2,4-dione.

Molecular Properties

Compound Name1,1-dimethoxy-5-methylheptane-2,4-dione
PubChem CID165474571
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,1-dimethoxy-5-methylheptane-2,4-dione
SMILESCCC(C)C(=O)CC(=O)C(OC)OC
InChIInChI=1S/C10H18O4/c1-5-7(2)8(11)6-9(12)10(13-3)14-4/h7,10H,5-6H2,1-4H3
InChIKeyJXLPZUYDXLIGNI-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methylheptane-2,4-dione
CID 59270261
1,1-dimethoxy-4-methylidenehexan-2-one
CID 79492297
4-ethyl-1,1-dimethoxyhexan-2-one
CID 82920405
4-methyl-3-oxohexanamide
CID 91421150
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
1,1,5-trimethoxy-5-methylhexane-2,4-dione
CID 165484291
methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
CID 165473841
2,5-dimethylheptan-4-one
CID 12580686
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
1,1-dimethoxy-5-methylhexan-2-one
CID 79493204
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-5-methylheptane-2,4-dione?
The IUPAC name of 1,1-dimethoxy-5-methylheptane-2,4-dione (CID 165474571) is 1,1-dimethoxy-5-methylheptane-2,4-dione.
What is the SMILES notation for 1,1-dimethoxy-5-methylheptane-2,4-dione?
The canonical SMILES for 1,1-dimethoxy-5-methylheptane-2,4-dione is CCC(C)C(=O)CC(=O)C(OC)OC.
What is the InChIKey of 1,1-dimethoxy-5-methylheptane-2,4-dione?
The InChIKey is JXLPZUYDXLIGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-7(2)8(11)6-9(12)10(13-3)14-4/h7,10H,5-6H2,1-4H3.
What are the key properties of 1,1-dimethoxy-5-methylheptane-2,4-dione?
1,1-dimethoxy-5-methylheptane-2,4-dione has a molecular weight of 202.25 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-5-methylheptane-2,4-dione is sourced from PubChem (CID 165474571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).