6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate

C20H37O8- — CID 131717353

IUPAC6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate
SMILESCCCCOC(OCCCC)(OC(=O)CCCCC(=O)[O-])C(OCC)OCC
InChIInChI=1S/C20H38O8/c1-5-9-15-26-20(27-16-10-6-2,19(24-7-3)25-8-4)28-18(23)14-12-11-13-17(21)22/h19H,5-16H2,1-4H3,(H,21,22)/p-1
InChIKeyQRURWNYHSUWCSA-UHFFFAOYSA-M
MW405.51 g/mol
LogP2.53
Rot. Bonds19

About 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate

6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate (PubChem CID 131717353) has the molecular formula C20H37O8- and a molecular weight of 405.51 g/mol. Its IUPAC name is 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate.

Molecular Properties

Compound Name6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate
PubChem CID131717353
Molecular FormulaC20H37O8-
Molecular Weight405.51 g/mol
Exact Mass405.25
IUPAC Name6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate
SMILESCCCCOC(OCCCC)(OC(=O)CCCCC(=O)[O-])C(OCC)OCC
InChIInChI=1S/C20H38O8/c1-5-9-15-26-20(27-16-10-6-2,19(24-7-3)25-8-4)28-18(23)14-12-11-13-17(21)22/h19H,5-16H2,1-4H3,(H,21,22)/p-1
InChIKeyQRURWNYHSUWCSA-UHFFFAOYSA-M
XLogP2.53
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(1,2,2-triethoxy-1-propoxyethyl) octanedioate
CID 90229768
bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
CID 90229770
sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
CID 169102476
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
11-butoxyundecanoate
CID 7614560
bis(1,2,2,2-tetraethoxyethyl) pentanedioate
CID 141440547
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate?
The IUPAC name of 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate (CID 131717353) is 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate.
What is the SMILES notation for 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate?
The canonical SMILES for 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate is CCCCOC(OCCCC)(OC(=O)CCCCC(=O)[O-])C(OCC)OCC.
What is the InChIKey of 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate?
The InChIKey is QRURWNYHSUWCSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O8/c1-5-9-15-26-20(27-16-10-6-2,19(24-7-3)25-8-4)28-18(23)14-12-11-13-17(21)22/h19H,5-16H2,1-4H3,(H,21,22)/p-1.
What are the key properties of 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate?
6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate has a molecular weight of 405.51 g/mol, XLogP of 2.53, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate is sourced from PubChem (CID 131717353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).