(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate

C13H26O5 — CID 159972312

IUPAC(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate
SMILESCCCC(OC)(OC(C)=O)C(CC)(OC)OCC
InChIInChI=1S/C13H26O5/c1-7-10-13(16-6,18-11(4)14)12(8-2,15-5)17-9-3/h7-10H2,1-6H3
InChIKeyOERYVHFRPVCNGD-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.48
Rot. Bonds9

About (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate

(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate (PubChem CID 159972312) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate.

Molecular Properties

Compound Name(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate
PubChem CID159972312
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate
SMILESCCCC(OC)(OC(C)=O)C(CC)(OC)OCC
InChIInChI=1S/C13H26O5/c1-7-10-13(16-6,18-11(4)14)12(8-2,15-5)17-9-3/h7-10H2,1-6H3
InChIKeyOERYVHFRPVCNGD-UHFFFAOYSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate
CID 154209711
4-methylheptan-4-yl acetate
CID 58165665
2-ethoxypropan-2-yl acetate
CID 19889183
(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
CID 57370787
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
1,1-dipropoxypropyl acetate
CID 141080960
4,4-diethoxy-5,5,7,7-tetramethoxyheptan-2-one
CID 57018325
(3-ethoxy-3-methoxypentan-2-yl) acetate
CID 157372291
3-methoxy-3-methylhexan-2-one
CID 83225432
2-ethoxy-2-propylpentanoic acid
CID 78969603
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
propane;propan-2-one
CID 90822370

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate?
The IUPAC name of (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate (CID 159972312) is (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate.
What is the SMILES notation for (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate?
The canonical SMILES for (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate is CCCC(OC)(OC(C)=O)C(CC)(OC)OCC.
What is the InChIKey of (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate?
The InChIKey is OERYVHFRPVCNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-7-10-13(16-6,18-11(4)14)12(8-2,15-5)17-9-3/h7-10H2,1-6H3.
What are the key properties of (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate?
(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate has a molecular weight of 262.35 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate is sourced from PubChem (CID 159972312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).