benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)

C96H186O16 — CID 160555816

IUPACbenzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.Oc1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/5C18H36O2.C6H6O6/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-2(8)4(10)6(12)5(11)3(1)9/h5*2-17H2,1H3,(H,19,20);7-12H
InChIKeyQYQYQPVIBLKHLQ-UHFFFAOYSA-N
MW1596.53 g/mol
LogP31.58
Rot. Bonds80

About benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)

benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid) (PubChem CID 160555816) has the molecular formula C96H186O16 and a molecular weight of 1596.53 g/mol. Its IUPAC name is benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid).

Molecular Properties

Compound Namebenzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
PubChem CID160555816
Molecular FormulaC96H186O16
Molecular Weight1596.53 g/mol
Exact Mass1595.37
IUPAC Namebenzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.Oc1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/5C18H36O2.C6H6O6/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-2(8)4(10)6(12)5(11)3(1)9/h5*2-17H2,1H3,(H,19,20);7-12H
InChIKeyQYQYQPVIBLKHLQ-UHFFFAOYSA-N
XLogP31.58
TPSA307.88 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds80
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.53
LogP ≤ 531.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)?
The IUPAC name of benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid) (CID 160555816) is benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid).
What is the SMILES notation for benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)?
The canonical SMILES for benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.Oc1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)?
The InChIKey is QYQYQPVIBLKHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H36O2.C6H6O6/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-2(8)4(10)6(12)5(11)3(1)9/h5*2-17H2,1H3,(H,19,20);7-12H.
What are the key properties of benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)?
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid) has a molecular weight of 1596.53 g/mol, XLogP of 31.58, 80 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid) is sourced from PubChem (CID 160555816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).