ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate

C15H28O6 — CID 171558193

IUPACethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
SMILESCCOC(=O)CCOCCCOCCC(=O)OC(C)CC
InChIInChI=1S/C15H28O6/c1-4-13(3)21-15(17)8-12-19-10-6-9-18-11-7-14(16)20-5-2/h13H,4-12H2,1-3H3
InChIKeyHJLBZUJCDVVCGE-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.09
Rot. Bonds13

About ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate

ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate (PubChem CID 171558193) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
PubChem CID171558193
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Nameethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
SMILESCCOC(=O)CCOCCCOCCC(=O)OC(C)CC
InChIInChI=1S/C15H28O6/c1-4-13(3)21-15(17)8-12-19-10-6-9-18-11-7-14(16)20-5-2/h13H,4-12H2,1-3H3
InChIKeyHJLBZUJCDVVCGE-UHFFFAOYSA-N
XLogP2.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 3-hexoxypropanoate
CID 59789565
ethyl 8-(2-butan-2-yloxyethoxy)octanoate
CID 58764416
ethyl 9-[2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]nonanoate
CID 58764423
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
CID 161148650
ethyl 3-pent-4-enoxypropanoate
CID 79113239
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
butan-2-yl 4-methoxybutanoate
CID 134215761
ethane;ethyl 3-[[[2-[2-(2-butoxyethoxy)ethoxy]acetyl]amino]methoxy]propanoate;ethyl 3-[3-(3-oxo-3-propan-2-yloxypropoxy)propoxy]propanoate;molecular hydrogen
CID 178008484
butan-2-yl 7-aminoheptanoate
CID 60902438

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate?
The IUPAC name of ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate (CID 171558193) is ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate.
What is the SMILES notation for ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate?
The canonical SMILES for ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate is CCOC(=O)CCOCCCOCCC(=O)OC(C)CC.
What is the InChIKey of ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate?
The InChIKey is HJLBZUJCDVVCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-4-13(3)21-15(17)8-12-19-10-6-9-18-11-7-14(16)20-5-2/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate?
ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate has a molecular weight of 304.38 g/mol, XLogP of 2.09, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate is sourced from PubChem (CID 171558193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).