3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate

C14H26O6 — CID 174824022

IUPAC3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate
SMILESCCOC(CC)(OC(=O)CC)C(=O)OCCC(C)OC
InChIInChI=1S/C14H26O6/c1-6-12(15)20-14(7-2,19-8-3)13(16)18-10-9-11(4)17-5/h11H,6-10H2,1-5H3
InChIKeySCCRFBHPROARMP-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.05
Rot. Bonds10

About 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate

3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate (PubChem CID 174824022) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate.

Molecular Properties

Compound Name3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate
PubChem CID174824022
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate
SMILESCCOC(CC)(OC(=O)CC)C(=O)OCCC(C)OC
InChIInChI=1S/C14H26O6/c1-6-12(15)20-14(7-2,19-8-3)13(16)18-10-9-11(4)17-5/h11H,6-10H2,1-5H3
InChIKeySCCRFBHPROARMP-UHFFFAOYSA-N
XLogP2.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-methoxybutyl] propanoate
CID 102330926
bis(3-methoxybutyl) 2,2-dimethylpropanedioate
CID 101278725
bis(3-methoxybutyl) pentanedioate
CID 91752160
1,2-dimethoxypropane;ethyl propanoate
CID 160979574
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
butyl 3-methoxybutyl carbonate
CID 87247600
3-methoxybutyl nonanoate
CID 91752113
3-methoxybutoxycarbonyloxyperoxy 3-methoxybutyl carbonate
CID 91446158
3-methoxybutyl acetate;3-methoxypentyl acetate
CID 160531415
3-methoxybutoxy 3-methoxybutyl carbonate
CID 22901749
4-methoxybutan-2-yl propanoate
CID 145115324
3-carbonochloridoyloxybutyl propanoate
CID 154944662

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate?
The IUPAC name of 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate (CID 174824022) is 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate.
What is the SMILES notation for 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate?
The canonical SMILES for 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate is CCOC(CC)(OC(=O)CC)C(=O)OCCC(C)OC.
What is the InChIKey of 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate?
The InChIKey is SCCRFBHPROARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-6-12(15)20-14(7-2,19-8-3)13(16)18-10-9-11(4)17-5/h11H,6-10H2,1-5H3.
What are the key properties of 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate?
3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate has a molecular weight of 290.36 g/mol, XLogP of 2.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 2-ethoxy-2-propanoyloxybutanoate is sourced from PubChem (CID 174824022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).