bis(dibutoxymethyl) butanedioate

C22H42O8 — CID 57267071

IUPACbis(dibutoxymethyl) butanedioate
SMILESCCCCOC(OCCCC)OC(=O)CCC(=O)OC(OCCCC)OCCCC
InChIInChI=1S/C22H42O8/c1-5-9-15-25-21(26-16-10-6-2)29-19(23)13-14-20(24)30-22(27-17-11-7-3)28-18-12-8-4/h21-22H,5-18H2,1-4H3
InChIKeyPYTMOJOZCXQOTO-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.69
Rot. Bonds21

About bis(dibutoxymethyl) butanedioate

bis(dibutoxymethyl) butanedioate (PubChem CID 57267071) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is bis(dibutoxymethyl) butanedioate.

Molecular Properties

Compound Namebis(dibutoxymethyl) butanedioate
PubChem CID57267071
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Namebis(dibutoxymethyl) butanedioate
SMILESCCCCOC(OCCCC)OC(=O)CCC(=O)OC(OCCCC)OCCCC
InChIInChI=1S/C22H42O8/c1-5-9-15-25-21(26-16-10-6-2)29-19(23)13-14-20(24)30-22(27-17-11-7-3)28-18-12-8-4/h21-22H,5-18H2,1-4H3
InChIKeyPYTMOJOZCXQOTO-UHFFFAOYSA-N
XLogP4.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.69
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-butoxypropyl) dodecanedioate
CID 87198216
1-(2-butoxypropoxy)propan-2-yl pentanoate
CID 174499088
bis(1,2-dibutoxyethyl) decanedioate
CID 174729483
1-pentoxypropyl butanoate
CID 87362466
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 121292930
dibutyl butanediperoxoate
CID 154146674
1-butoxypropyl methyl carbonate
CID 87247964
ethyl 3,3-dibutoxypropanoate
CID 14297450
dioctan-3-yl butanedioate
CID 22101652
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783

Frequently Asked Questions

What is the IUPAC name of bis(dibutoxymethyl) butanedioate?
The IUPAC name of bis(dibutoxymethyl) butanedioate (CID 57267071) is bis(dibutoxymethyl) butanedioate.
What is the SMILES notation for bis(dibutoxymethyl) butanedioate?
The canonical SMILES for bis(dibutoxymethyl) butanedioate is CCCCOC(OCCCC)OC(=O)CCC(=O)OC(OCCCC)OCCCC.
What is the InChIKey of bis(dibutoxymethyl) butanedioate?
The InChIKey is PYTMOJOZCXQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8/c1-5-9-15-25-21(26-16-10-6-2)29-19(23)13-14-20(24)30-22(27-17-11-7-3)28-18-12-8-4/h21-22H,5-18H2,1-4H3.
What are the key properties of bis(dibutoxymethyl) butanedioate?
bis(dibutoxymethyl) butanedioate has a molecular weight of 434.57 g/mol, XLogP of 4.69, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutoxymethyl) butanedioate is sourced from PubChem (CID 57267071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).