1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate

C17H32O6 — CID 141353463

IUPAC1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate
SMILESCCCC(C)OC(=O)C(CC)C(=O)OC(CCOCC)OCC
InChIInChI=1S/C17H32O6/c1-6-10-13(5)22-16(18)14(7-2)17(19)23-15(21-9-4)11-12-20-8-3/h13-15H,6-12H2,1-5H3
InChIKeyVEFRLCZSWSBSJS-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.08
Rot. Bonds13

About 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate

1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate (PubChem CID 141353463) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate
PubChem CID141353463
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate
SMILESCCCC(C)OC(=O)C(CC)C(=O)OC(CCOCC)OCC
InChIInChI=1S/C17H32O6/c1-6-10-13(5)22-16(18)14(7-2)17(19)23-15(21-9-4)11-12-20-8-3/h13-15H,6-12H2,1-5H3
InChIKeyVEFRLCZSWSBSJS-UHFFFAOYSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
CID 141353451
1-ethoxybutyl 2-sulfanylpentanoate
CID 18962185
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
1-ethoxybutyl ethyl carbonate
CID 87247979
4-ethoxy-5-oxo-5-pentan-2-yloxypentanoic acid
CID 141161534
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
pentan-2-yl (2S)-4-amino-2-hydroxybutanoate
CID 107837685
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
ethyl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91709862
ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate?
The IUPAC name of 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate (CID 141353463) is 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate?
The canonical SMILES for 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate is CCCC(C)OC(=O)C(CC)C(=O)OC(CCOCC)OCC.
What is the InChIKey of 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate?
The InChIKey is VEFRLCZSWSBSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-6-10-13(5)22-16(18)14(7-2)17(19)23-15(21-9-4)11-12-20-8-3/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate?
1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate has a molecular weight of 332.44 g/mol, XLogP of 3.08, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate is sourced from PubChem (CID 141353463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).