ethyl 3,3-dibutoxypropanoate

C13H26O4 — CID 14297450

IUPACethyl 3,3-dibutoxypropanoate
SMILESCCCCOC(CC(=O)OCC)OCCCC
InChIInChI=1S/C13H26O4/c1-4-7-9-16-13(17-10-8-5-2)11-12(14)15-6-3/h13H,4-11H2,1-3H3
InChIKeyXEEXZWXCJRUJHV-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.90
Rot. Bonds11

About ethyl 3,3-dibutoxypropanoate

ethyl 3,3-dibutoxypropanoate (PubChem CID 14297450) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 3,3-dibutoxypropanoate.

Molecular Properties

Compound Nameethyl 3,3-dibutoxypropanoate
PubChem CID14297450
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameethyl 3,3-dibutoxypropanoate
SMILESCCCCOC(CC(=O)OCC)OCCCC
InChIInChI=1S/C13H26O4/c1-4-7-9-16-13(17-10-8-5-2)11-12(14)15-6-3/h13H,4-11H2,1-3H3
InChIKeyXEEXZWXCJRUJHV-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-butoxyhexanedioate
CID 141161524
ethyl 2-butoxy-3-oxobutanoate
CID 87813852
3,3-dihexadecoxypropanoic acid
CID 88656990
ethyl 2-butoxyacetate
CID 14419651
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057
butyl 7,7-dibutoxyheptanoate
CID 545414
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
2,2-dibutoxyethyl 3-oxobutanoate;gallane
CID 173113386
ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
CID 161148650
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dibutoxypropanoate?
The IUPAC name of ethyl 3,3-dibutoxypropanoate (CID 14297450) is ethyl 3,3-dibutoxypropanoate.
What is the SMILES notation for ethyl 3,3-dibutoxypropanoate?
The canonical SMILES for ethyl 3,3-dibutoxypropanoate is CCCCOC(CC(=O)OCC)OCCCC.
What is the InChIKey of ethyl 3,3-dibutoxypropanoate?
The InChIKey is XEEXZWXCJRUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-4-7-9-16-13(17-10-8-5-2)11-12(14)15-6-3/h13H,4-11H2,1-3H3.
What are the key properties of ethyl 3,3-dibutoxypropanoate?
ethyl 3,3-dibutoxypropanoate has a molecular weight of 246.35 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dibutoxypropanoate is sourced from PubChem (CID 14297450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).