ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate

C24H45BO9 — CID 135049216

IUPACethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate
SMILESCCOC(=O)CCCCCOB(OCCCCCC(=O)OCC)OCCCCCC(=O)OCC
InChIInChI=1S/C24H45BO9/c1-4-29-22(26)16-10-7-13-19-32-25(33-20-14-8-11-17-23(27)30-5-2)34-21-15-9-12-18-24(28)31-6-3/h4-21H2,1-3H3
InChIKeySBLNMZYUSUQDEF-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.39
Rot. Bonds24

About ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate

ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate (PubChem CID 135049216) has the molecular formula C24H45BO9 and a molecular weight of 488.43 g/mol. Its IUPAC name is ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate.

Molecular Properties

Compound Nameethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate
PubChem CID135049216
Molecular FormulaC24H45BO9
Molecular Weight488.43 g/mol
Exact Mass488.32
IUPAC Nameethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate
SMILESCCOC(=O)CCCCCOB(OCCCCCC(=O)OCC)OCCCCCC(=O)OCC
InChIInChI=1S/C24H45BO9/c1-4-29-22(26)16-10-7-13-19-32-25(33-20-14-8-11-17-23(27)30-5-2)34-21-15-9-12-18-24(28)31-6-3/h4-21H2,1-3H3
InChIKeySBLNMZYUSUQDEF-UHFFFAOYSA-N
XLogP4.39
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
ethyl 6-aminooxyhexanoate
CID 10559164
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 5-methoxypentanoate
CID 21476247
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
ethyl 16-butoxyhexadecanoate
CID 56991029
ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate?
The IUPAC name of ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate (CID 135049216) is ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate.
What is the SMILES notation for ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate?
The canonical SMILES for ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate is CCOC(=O)CCCCCOB(OCCCCCC(=O)OCC)OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate?
The InChIKey is SBLNMZYUSUQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45BO9/c1-4-29-22(26)16-10-7-13-19-32-25(33-20-14-8-11-17-23(27)30-5-2)34-21-15-9-12-18-24(28)31-6-3/h4-21H2,1-3H3.
What are the key properties of ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate?
ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate has a molecular weight of 488.43 g/mol, XLogP of 4.39, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bis(6-ethoxy-6-oxohexoxy)boranyloxyhexanoate is sourced from PubChem (CID 135049216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).