bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate

C30H58O12 — CID 90229770

IUPACbis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
SMILESCCCOC(OCC)C(OCC)(OCC)OC(=O)CCCCCCC(=O)OC(OCC)(OCC)C(OCC)OCCC
InChIInChI=1S/C30H58O12/c1-9-23-35-27(33-11-3)29(37-13-5,38-14-6)41-25(31)21-19-17-18-20-22-26(32)42-30(39-15-7,40-16-8)28(34-12-4)36-24-10-2/h27-28H,9-24H2,1-8H3
InChIKeyZKOMJIBACABTQN-UHFFFAOYSA-N
MW610.78 g/mol
LogP5.45
Rot. Bonds29

About bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate

bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate (PubChem CID 90229770) has the molecular formula C30H58O12 and a molecular weight of 610.78 g/mol. Its IUPAC name is bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate.

Molecular Properties

Compound Namebis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
PubChem CID90229770
Molecular FormulaC30H58O12
Molecular Weight610.78 g/mol
Exact Mass610.39
IUPAC Namebis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
SMILESCCCOC(OCC)C(OCC)(OCC)OC(=O)CCCCCCC(=O)OC(OCC)(OCC)C(OCC)OCCC
InChIInChI=1S/C30H58O12/c1-9-23-35-27(33-11-3)29(37-13-5,38-14-6)41-25(31)21-19-17-18-20-22-26(32)42-30(39-15-7,40-16-8)28(34-12-4)36-24-10-2/h27-28H,9-24H2,1-8H3
InChIKeyZKOMJIBACABTQN-UHFFFAOYSA-N
XLogP5.45
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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
6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate
CID 131717353
bis(1,2,2,2-tetraethoxyethyl) pentanedioate
CID 141440547
9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid
CID 90229953
2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
CID 90312367
tert-butyl octacosanoate
CID 174872722
bis(1,1-diethoxyethyl) pentanedioate
CID 20572027
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
bis(1-ethoxyethyl) decanedioate
CID 87368848
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate?
The IUPAC name of bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate (CID 90229770) is bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate.
What is the SMILES notation for bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate?
The canonical SMILES for bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate is CCCOC(OCC)C(OCC)(OCC)OC(=O)CCCCCCC(=O)OC(OCC)(OCC)C(OCC)OCCC.
What is the InChIKey of bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate?
The InChIKey is ZKOMJIBACABTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O12/c1-9-23-35-27(33-11-3)29(37-13-5,38-14-6)41-25(31)21-19-17-18-20-22-26(32)42-30(39-15-7,40-16-8)28(34-12-4)36-24-10-2/h27-28H,9-24H2,1-8H3.
What are the key properties of bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate?
bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate has a molecular weight of 610.78 g/mol, XLogP of 5.45, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate is sourced from PubChem (CID 90229770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).