hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid

C31H50O30 — CID 173361871

IUPAChexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.OCCO
InChIInChI=1S/C5H8O4.6C4H6O4.C2H6O2/c1-9-5(8)3-2-4(6)7;6*5-3(6)1-2-4(7)8;3-1-2-4/h2-3H2,1H3,(H,6,7);6*1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyBUEFFVPELATAFB-UHFFFAOYSA-N
MW902.71 g/mol
LogP-1.39
Rot. Bonds22

About hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid

hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid (PubChem CID 173361871) has the molecular formula C31H50O30 and a molecular weight of 902.71 g/mol. Its IUPAC name is hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Namehexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
PubChem CID173361871
Molecular FormulaC31H50O30
Molecular Weight902.71 g/mol
Exact Mass902.24
IUPAC Namehexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.OCCO
InChIInChI=1S/C5H8O4.6C4H6O4.C2H6O2/c1-9-5(8)3-2-4(6)7;6*5-3(6)1-2-4(7)8;3-1-2-4/h2-3H2,1H3,(H,6,7);6*1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyBUEFFVPELATAFB-UHFFFAOYSA-N
XLogP-1.39
TPSA551.66 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.71
LogP ≤ 5-1.39
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Analyze hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
4-methoxy-4-oxobutanoic acid;propa-1,2-diene
CID 174933165
methane;methyl 3-hydroxypropanoate
CID 165023436
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
dimethyl butanedioate;hexanoic acid
CID 174884800
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
CID 70093227
4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid
CID 87758902
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350

Frequently Asked Questions

What is the IUPAC name of hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid?
The IUPAC name of hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid (CID 173361871) is hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid?
The canonical SMILES for hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid is COC(=O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.OCCO.
What is the InChIKey of hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid?
The InChIKey is BUEFFVPELATAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.6C4H6O4.C2H6O2/c1-9-5(8)3-2-4(6)7;6*5-3(6)1-2-4(7)8;3-1-2-4/h2-3H2,1H3,(H,6,7);6*1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2.
What are the key properties of hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid?
hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid has a molecular weight of 902.71 g/mol, XLogP of -1.39, 22 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 173361871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).