3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate

C15H28O6 — CID 141353451

IUPAC3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
SMILESCCOCCC(OCC)OC(=O)CC(=O)OC(C)C(C)C
InChIInChI=1S/C15H28O6/c1-6-18-9-8-15(19-7-2)21-14(17)10-13(16)20-12(5)11(3)4/h11-12,15H,6-10H2,1-5H3
InChIKeyRLSFSOAVZYKCJP-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.30
Rot. Bonds11

About 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate

3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate (PubChem CID 141353451) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate.

Molecular Properties

Compound Name3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
PubChem CID141353451
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
SMILESCCOCCC(OCC)OC(=O)CC(=O)OC(C)C(C)C
InChIInChI=1S/C15H28O6/c1-6-18-9-8-15(19-7-2)21-14(17)10-13(16)20-12(5)11(3)4/h11-12,15H,6-10H2,1-5H3
InChIKeyRLSFSOAVZYKCJP-UHFFFAOYSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.30
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'}

Analyze 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate 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-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
CID 141353452
1-O-(1,3-diethoxypropyl) 3-O-pentan-2-yl 2-ethylpropanedioate
CID 141353463
1-ethoxybutyl hexanoate
CID 87361313
2-ethoxy-3-(2-ethoxyethoxy)butane
CID 129061401
1-ethoxybutyl ethyl carbonate
CID 87247979
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929
N-(1-ethoxy-4-methylpentan-3-yl)-2-methylpropanamide;molecular hydrogen
CID 169251402
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
1-ethoxybutyl 2-sulfanylpentanoate
CID 18962185
2-ethoxyethyl 3,4-dimethylpentanoate
CID 142740065
methyl (6S)-6-acetyloxy-8-ethoxyoctanoate
CID 141157943
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276

Frequently Asked Questions

What is the IUPAC name of 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
The IUPAC name of 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate (CID 141353451) is 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate.
What is the SMILES notation for 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
The canonical SMILES for 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate is CCOCCC(OCC)OC(=O)CC(=O)OC(C)C(C)C.
What is the InChIKey of 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
The InChIKey is RLSFSOAVZYKCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-6-18-9-8-15(19-7-2)21-14(17)10-13(16)20-12(5)11(3)4/h11-12,15H,6-10H2,1-5H3.
What are the key properties of 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate?
3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate has a molecular weight of 304.38 g/mol, XLogP of 2.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,3-diethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate is sourced from PubChem (CID 141353451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).