bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate

C24H38O8 — CID 70212001

IUPACbis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
SMILESO=C(OC(CO)CCCCCCO)c1ccc(C(=O)OC(CO)CCCCCCO)cc1
InChIInChI=1S/C24H38O8/c25-15-7-3-1-5-9-21(17-27)31-23(29)19-11-13-20(14-12-19)24(30)32-22(18-28)10-6-2-4-8-16-26/h11-14,21-22,25-28H,1-10,15-18H2
InChIKeyMVYAZNLWBWAKMY-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.61
Rot. Bonds18

About bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate

bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 70212001) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
PubChem CID70212001
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namebis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
SMILESO=C(OC(CO)CCCCCCO)c1ccc(C(=O)OC(CO)CCCCCCO)cc1
InChIInChI=1S/C24H38O8/c25-15-7-3-1-5-9-21(17-27)31-23(29)19-11-13-20(14-12-19)24(30)32-22(18-28)10-6-2-4-8-16-26/h11-14,21-22,25-28H,1-10,15-18H2
InChIKeyMVYAZNLWBWAKMY-UHFFFAOYSA-N
XLogP2.61
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
tridecan-5-yl 4-bromobenzoate
CID 603242
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805
decan-4-yl benzoate
CID 13141769
4-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453641
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate
CID 130395115

Frequently Asked Questions

What is the IUPAC name of bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate (CID 70212001) is bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate is O=C(OC(CO)CCCCCCO)c1ccc(C(=O)OC(CO)CCCCCCO)cc1.
What is the InChIKey of bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is MVYAZNLWBWAKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c25-15-7-3-1-5-9-21(17-27)31-23(29)19-11-13-20(14-12-19)24(30)32-22(18-28)10-6-2-4-8-16-26/h11-14,21-22,25-28H,1-10,15-18H2.
What are the key properties of bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate?
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 454.56 g/mol, XLogP of 2.61, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 70212001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).