7,7-dimethoxy-5-propan-2-ylheptan-2-one

C12H24O3 — CID 554341

IUPAC7,7-dimethoxy-5-propan-2-ylheptan-2-one
SMILESCOC(CC(CCC(C)=O)C(C)C)OC
InChIInChI=1S/C12H24O3/c1-9(2)11(7-6-10(3)13)8-12(14-4)15-5/h9,11-12H,6-8H2,1-5H3
InChIKeyZVUOYGFOXXOSAJ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.64
Rot. Bonds8

About 7,7-dimethoxy-5-propan-2-ylheptan-2-one

7,7-dimethoxy-5-propan-2-ylheptan-2-one (PubChem CID 554341) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 7,7-dimethoxy-5-propan-2-ylheptan-2-one.

Molecular Properties

Compound Name7,7-dimethoxy-5-propan-2-ylheptan-2-one
PubChem CID554341
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name7,7-dimethoxy-5-propan-2-ylheptan-2-one
SMILESCOC(CC(CCC(C)=O)C(C)C)OC
InChIInChI=1S/C12H24O3/c1-9(2)11(7-6-10(3)13)8-12(14-4)15-5/h9,11-12H,6-8H2,1-5H3
InChIKeyZVUOYGFOXXOSAJ-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxy-5-propan-2-ylheptan-2-one?
The IUPAC name of 7,7-dimethoxy-5-propan-2-ylheptan-2-one (CID 554341) is 7,7-dimethoxy-5-propan-2-ylheptan-2-one.
What is the SMILES notation for 7,7-dimethoxy-5-propan-2-ylheptan-2-one?
The canonical SMILES for 7,7-dimethoxy-5-propan-2-ylheptan-2-one is COC(CC(CCC(C)=O)C(C)C)OC.
What is the InChIKey of 7,7-dimethoxy-5-propan-2-ylheptan-2-one?
The InChIKey is ZVUOYGFOXXOSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-9(2)11(7-6-10(3)13)8-12(14-4)15-5/h9,11-12H,6-8H2,1-5H3.
What are the key properties of 7,7-dimethoxy-5-propan-2-ylheptan-2-one?
7,7-dimethoxy-5-propan-2-ylheptan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxy-5-propan-2-ylheptan-2-one is sourced from PubChem (CID 554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).