benzene-1,3-diol;bis(heptadecanoic acid)

C40H74O6 — CID 159990234

IUPACbenzene-1,3-diol;bis(heptadecanoic acid)
SMILESCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.Oc1cccc(O)c1
InChIInChI=1S/2C17H34O2.C6H6O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;7-5-2-1-3-6(8)4-5/h2*2-16H2,1H3,(H,18,19);1-4,7-8H
InChIKeyOGVYJFYZGCYSBW-UHFFFAOYSA-N
MW651.03 g/mol
LogP12.98
Rot. Bonds30

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

benzene-1,3-diol;bis(heptadecanoic acid) (PubChem CID 159990234) has the molecular formula C40H74O6 and a molecular weight of 651.03 g/mol. Its IUPAC name is benzene-1,3-diol;bis(heptadecanoic acid).

Molecular Properties

Compound Namebenzene-1,3-diol;bis(heptadecanoic acid)
PubChem CID159990234
Molecular FormulaC40H74O6
Molecular Weight651.03 g/mol
Exact Mass650.55
IUPAC Namebenzene-1,3-diol;bis(heptadecanoic acid)
SMILESCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.Oc1cccc(O)c1
InChIInChI=1S/2C17H34O2.C6H6O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;7-5-2-1-3-6(8)4-5/h2*2-16H2,1H3,(H,18,19);1-4,7-8H
InChIKeyOGVYJFYZGCYSBW-UHFFFAOYSA-N
XLogP12.98
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 512.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diol;decanoic acid
CID 175490572
calcium;hydride;octadecanoic acid;phenol
CID 173411979
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octanoic acid;rhodium(3+)
CID 57349770
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
pyrene;tetradecanoic acid
CID 161467828
decanoic acid;pyrene
CID 87535233
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
dodecanoic acid
CID 158187269
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;bis(heptadecanoic acid)?
The IUPAC name of benzene-1,3-diol;bis(heptadecanoic acid) (CID 159990234) is benzene-1,3-diol;bis(heptadecanoic acid).
What is the SMILES notation for benzene-1,3-diol;bis(heptadecanoic acid)?
The canonical SMILES for benzene-1,3-diol;bis(heptadecanoic acid) is CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;bis(heptadecanoic acid)?
The InChIKey is OGVYJFYZGCYSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H34O2.C6H6O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;7-5-2-1-3-6(8)4-5/h2*2-16H2,1H3,(H,18,19);1-4,7-8H.
What are the key properties of benzene-1,3-diol;bis(heptadecanoic acid)?
benzene-1,3-diol;bis(heptadecanoic acid) has a molecular weight of 651.03 g/mol, XLogP of 12.98, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;bis(heptadecanoic acid) is sourced from PubChem (CID 159990234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).