benzene-1,3-diol;bis(2-heptylpropanedioic acid)

C26H42O10 — CID 70630112

IUPACbenzene-1,3-diol;bis(2-heptylpropanedioic acid)
SMILESCCCCCCCC(C(=O)O)C(=O)O.CCCCCCCC(C(=O)O)C(=O)O.Oc1cccc(O)c1
InChIInChI=1S/2C10H18O4.C6H6O2/c2*1-2-3-4-5-6-7-8(9(11)12)10(13)14;7-5-2-1-3-6(8)4-5/h2*8H,2-7H2,1H3,(H,11,12)(H,13,14);1-4,7-8H
InChIKeyICBWJILXVCKLLW-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.36
Rot. Bonds16

About benzene-1,3-diol;bis(2-heptylpropanedioic acid)

benzene-1,3-diol;bis(2-heptylpropanedioic acid) (PubChem CID 70630112) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is benzene-1,3-diol;bis(2-heptylpropanedioic acid).

Molecular Properties

Compound Namebenzene-1,3-diol;bis(2-heptylpropanedioic acid)
PubChem CID70630112
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Namebenzene-1,3-diol;bis(2-heptylpropanedioic acid)
SMILESCCCCCCCC(C(=O)O)C(=O)O.CCCCCCCC(C(=O)O)C(=O)O.Oc1cccc(O)c1
InChIInChI=1S/2C10H18O4.C6H6O2/c2*1-2-3-4-5-6-7-8(9(11)12)10(13)14;7-5-2-1-3-6(8)4-5/h2*8H,2-7H2,1H3,(H,11,12)(H,13,14);1-4,7-8H
InChIKeyICBWJILXVCKLLW-UHFFFAOYSA-N
XLogP5.36
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
3-pentadecan-2-ylphenol
CID 57199867
3-decan-4-yloxyphenol
CID 57284040
N-benzoylbenzohydrazide;2-nonylpropanedioic acid
CID 175262903

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;bis(2-heptylpropanedioic acid)?
The IUPAC name of benzene-1,3-diol;bis(2-heptylpropanedioic acid) (CID 70630112) is benzene-1,3-diol;bis(2-heptylpropanedioic acid).
What is the SMILES notation for benzene-1,3-diol;bis(2-heptylpropanedioic acid)?
The canonical SMILES for benzene-1,3-diol;bis(2-heptylpropanedioic acid) is CCCCCCCC(C(=O)O)C(=O)O.CCCCCCCC(C(=O)O)C(=O)O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;bis(2-heptylpropanedioic acid)?
The InChIKey is ICBWJILXVCKLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O4.C6H6O2/c2*1-2-3-4-5-6-7-8(9(11)12)10(13)14;7-5-2-1-3-6(8)4-5/h2*8H,2-7H2,1H3,(H,11,12)(H,13,14);1-4,7-8H.
What are the key properties of benzene-1,3-diol;bis(2-heptylpropanedioic acid)?
benzene-1,3-diol;bis(2-heptylpropanedioic acid) has a molecular weight of 514.61 g/mol, XLogP of 5.36, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;bis(2-heptylpropanedioic acid) is sourced from PubChem (CID 70630112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).