(3-ethoxy-3-methoxypentan-2-yl) acetate

C10H20O4 — CID 157372291

IUPAC(3-ethoxy-3-methoxypentan-2-yl) acetate
SMILESCCOC(CC)(OC)C(C)OC(C)=O
InChIInChI=1S/C10H20O4/c1-6-10(12-5,13-7-2)8(3)14-9(4)11/h8H,6-7H2,1-5H3
InChIKeyBJXGXPFNMJSSRX-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.73
Rot. Bonds6

About (3-ethoxy-3-methoxypentan-2-yl) acetate

(3-ethoxy-3-methoxypentan-2-yl) acetate (PubChem CID 157372291) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3-ethoxy-3-methoxypentan-2-yl) acetate.

Molecular Properties

Compound Name(3-ethoxy-3-methoxypentan-2-yl) acetate
PubChem CID157372291
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name(3-ethoxy-3-methoxypentan-2-yl) acetate
SMILESCCOC(CC)(OC)C(C)OC(C)=O
InChIInChI=1S/C10H20O4/c1-6-10(12-5,13-7-2)8(3)14-9(4)11/h8H,6-7H2,1-5H3
InChIKeyBJXGXPFNMJSSRX-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-ethoxy-3-methoxypentan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethylpentan-2-yl acetate
CID 55253134
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
propane;propan-2-yl acetate
CID 23325886
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate
CID 42639013
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
5-hydroxyheptan-2-yl acetate
CID 22892695
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-methoxypentan-2-yl) acetate?
The IUPAC name of (3-ethoxy-3-methoxypentan-2-yl) acetate (CID 157372291) is (3-ethoxy-3-methoxypentan-2-yl) acetate.
What is the SMILES notation for (3-ethoxy-3-methoxypentan-2-yl) acetate?
The canonical SMILES for (3-ethoxy-3-methoxypentan-2-yl) acetate is CCOC(CC)(OC)C(C)OC(C)=O.
What is the InChIKey of (3-ethoxy-3-methoxypentan-2-yl) acetate?
The InChIKey is BJXGXPFNMJSSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-6-10(12-5,13-7-2)8(3)14-9(4)11/h8H,6-7H2,1-5H3.
What are the key properties of (3-ethoxy-3-methoxypentan-2-yl) acetate?
(3-ethoxy-3-methoxypentan-2-yl) acetate has a molecular weight of 204.27 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-methoxypentan-2-yl) acetate is sourced from PubChem (CID 157372291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).