bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate

C34H66O10 — CID 57217693

IUPACbis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
SMILESCCCCOCC(OCCCC)OCCOC(=O)CCCCCCCCC(=O)OCCOC(COCCCC)OCCCC
InChIInChI=1S/C34H66O10/c1-5-9-21-37-29-33(41-23-11-7-3)43-27-25-39-31(35)19-17-15-13-14-16-18-20-32(36)40-26-28-44-34(42-24-12-8-4)30-38-22-10-6-2/h33-34H,5-30H2,1-4H3
InChIKeyPHDQGSJHYZDRPE-UHFFFAOYSA-N
MW634.89 g/mol
LogP7.15
Rot. Bonds35

About bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate

bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate (PubChem CID 57217693) has the molecular formula C34H66O10 and a molecular weight of 634.89 g/mol. Its IUPAC name is bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate.

Molecular Properties

Compound Namebis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
PubChem CID57217693
Molecular FormulaC34H66O10
Molecular Weight634.89 g/mol
Exact Mass634.47
IUPAC Namebis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
SMILESCCCCOCC(OCCCC)OCCOC(=O)CCCCCCCCC(=O)OCCOC(COCCCC)OCCCC
InChIInChI=1S/C34H66O10/c1-5-9-21-37-29-33(41-23-11-7-3)43-27-25-39-31(35)19-17-15-13-14-16-18-20-32(36)40-26-28-44-34(42-24-12-8-4)30-38-22-10-6-2/h33-34H,5-30H2,1-4H3
InChIKeyPHDQGSJHYZDRPE-UHFFFAOYSA-N
XLogP7.15
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-dibutoxyethyl) decanedioate
CID 174729483
9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 141254740
butyl 7,7-dibutoxyheptanoate
CID 545414
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
2,3-didecoxypropyl decanoate
CID 87344729
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
dibutyl heptadecanedioate
CID 87117348
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
bis(1-butoxypropyl) dodecanedioate
CID 87198216
2-dodecoxyethyl octadecanoate
CID 23042460

Frequently Asked Questions

What is the IUPAC name of bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate?
The IUPAC name of bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate (CID 57217693) is bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate.
What is the SMILES notation for bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate?
The canonical SMILES for bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate is CCCCOCC(OCCCC)OCCOC(=O)CCCCCCCCC(=O)OCCOC(COCCCC)OCCCC.
What is the InChIKey of bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate?
The InChIKey is PHDQGSJHYZDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O10/c1-5-9-21-37-29-33(41-23-11-7-3)43-27-25-39-31(35)19-17-15-13-14-16-18-20-32(36)40-26-28-44-34(42-24-12-8-4)30-38-22-10-6-2/h33-34H,5-30H2,1-4H3.
What are the key properties of bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate?
bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate has a molecular weight of 634.89 g/mol, XLogP of 7.15, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate is sourced from PubChem (CID 57217693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).