6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid

C21H32O6 — CID 118321626

IUPAC6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid
SMILESCCCCOC(CC(OC(=O)CCCCC(=O)O)c1ccccc1)OCC
InChIInChI=1S/C21H32O6/c1-3-5-15-26-21(25-4-2)16-18(17-11-7-6-8-12-17)27-20(24)14-10-9-13-19(22)23/h6-8,11-12,18,21H,3-5,9-10,13-16H2,1-2H3,(H,22,23)
InChIKeyROBPMMQHLDBPJB-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.49
Rot. Bonds15

About 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid

6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid (PubChem CID 118321626) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid
PubChem CID118321626
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid
SMILESCCCCOC(CC(OC(=O)CCCCC(=O)O)c1ccccc1)OCC
InChIInChI=1S/C21H32O6/c1-3-5-15-26-21(25-4-2)16-18(17-11-7-6-8-12-17)27-20(24)14-10-9-13-19(22)23/h6-8,11-12,18,21H,3-5,9-10,13-16H2,1-2H3,(H,22,23)
InChIKeyROBPMMQHLDBPJB-UHFFFAOYSA-N
XLogP4.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
bis(1-butoxypropyl) dodecanedioate
CID 87198216
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
benzhydryl hexacosanoate
CID 23119643
6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
CID 101455883
9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 121292930
cumene;octanoic acid
CID 174815768
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
CID 56608272
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412

Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid (CID 118321626) is 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid is CCCCOC(CC(OC(=O)CCCCC(=O)O)c1ccccc1)OCC.
What is the InChIKey of 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid?
The InChIKey is ROBPMMQHLDBPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-5-15-26-21(25-4-2)16-18(17-11-7-6-8-12-17)27-20(24)14-10-9-13-19(22)23/h6-8,11-12,18,21H,3-5,9-10,13-16H2,1-2H3,(H,22,23).
What are the key properties of 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid?
6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid has a molecular weight of 380.48 g/mol, XLogP of 4.49, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid is sourced from PubChem (CID 118321626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).