1,1-dimethoxy-4-methylidenehexan-2-one

C9H16O3 — CID 79492297

IUPAC1,1-dimethoxy-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)C(OC)OC
InChIInChI=1S/C9H16O3/c1-5-7(2)6-8(10)9(11-3)12-4/h9H,2,5-6H2,1,3-4H3
InChIKeyFUDRJZPTLWNQIT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About 1,1-dimethoxy-4-methylidenehexan-2-one

1,1-dimethoxy-4-methylidenehexan-2-one (PubChem CID 79492297) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,1-dimethoxy-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-4-methylidenehexan-2-one
PubChem CID79492297
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,1-dimethoxy-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)C(OC)OC
InChIInChI=1S/C9H16O3/c1-5-7(2)6-8(10)9(11-3)12-4/h9H,2,5-6H2,1,3-4H3
InChIKeyFUDRJZPTLWNQIT-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxy-4-methylidenehexan-2-one
CID 79495159
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571
2-ethoxy-5-methylideneheptan-3-one
CID 66046478
2-methoxy-7-methylidenenonan-5-one
CID 105113355
4-ethyl-1,1-dimethoxyhexan-2-one
CID 82920405
1,1,5-trimethoxy-5-methylhexane-2,4-dione
CID 165484291
2-ethoxy-2-methyl-5-methylideneheptan-3-one
CID 116710259
3-(aminomethyl)-6-methylideneoctan-4-one
CID 116575301
sodium 3-methylidenepentanoate
CID 175560303
2-amino-6-methylideneoctan-4-one
CID 116556046
1,1-dimethoxy-5-methylhexan-2-one
CID 79493204
hydron;methyl 2-methylidenebutanoate
CID 174760127

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-4-methylidenehexan-2-one?
The IUPAC name of 1,1-dimethoxy-4-methylidenehexan-2-one (CID 79492297) is 1,1-dimethoxy-4-methylidenehexan-2-one.
What is the SMILES notation for 1,1-dimethoxy-4-methylidenehexan-2-one?
The canonical SMILES for 1,1-dimethoxy-4-methylidenehexan-2-one is C=C(CC)CC(=O)C(OC)OC.
What is the InChIKey of 1,1-dimethoxy-4-methylidenehexan-2-one?
The InChIKey is FUDRJZPTLWNQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(2)6-8(10)9(11-3)12-4/h9H,2,5-6H2,1,3-4H3.
What are the key properties of 1,1-dimethoxy-4-methylidenehexan-2-one?
1,1-dimethoxy-4-methylidenehexan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-4-methylidenehexan-2-one is sourced from PubChem (CID 79492297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).