benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate

C24H34O13 — CID 174926190

IUPACbenzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
SMILESCCCCCCCC(=O)OCCC(CO)(CO)CO.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H28O5.C10H6O8/c1-2-3-4-5-6-7-13(18)19-9-8-14(10-15,11-16)12-17;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h15-17H,2-12H2,1H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLLWWWCMZDDRHSA-UHFFFAOYSA-N
MW530.52 g/mol
LogP1.72
Rot. Bonds16

About benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate

benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate (PubChem CID 174926190) has the molecular formula C24H34O13 and a molecular weight of 530.52 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate.

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
PubChem CID174926190
Molecular FormulaC24H34O13
Molecular Weight530.52 g/mol
Exact Mass530.20
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
SMILESCCCCCCCC(=O)OCCC(CO)(CO)CO.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C14H28O5.C10H6O8/c1-2-3-4-5-6-7-13(18)19-9-8-14(10-15,11-16)12-17;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h15-17H,2-12H2,1H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLLWWWCMZDDRHSA-UHFFFAOYSA-N
XLogP1.72
TPSA236.19 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 51.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate
CID 57148830
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
didocosyl benzene-1,2-dicarboxylate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octacosanoate
CID 162098276
1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
CID 175035735
2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid
CID 58240478
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate (CID 174926190) is benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate.
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate is CCCCCCCC(=O)OCCC(CO)(CO)CO.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate?
The InChIKey is LLWWWCMZDDRHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5.C10H6O8/c1-2-3-4-5-6-7-13(18)19-9-8-14(10-15,11-16)12-17;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h15-17H,2-12H2,1H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate?
benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate has a molecular weight of 530.52 g/mol, XLogP of 1.72, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate is sourced from PubChem (CID 174926190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).