acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol

C45H66O8 — CID 71318088

IUPACacetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
SMILESCC(=O)O.CCCCCOc1cc2c(cc1O)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C43H62O6.C2H4O2/c1-6-11-16-21-45-39-27-33-32(26-38(39)44)34-28-40(46-22-17-12-7-2)42(48-24-19-14-9-4)30-36(34)37-31-43(49-25-20-15-10-5)41(29-35(33)37)47-23-18-13-8-3;1-2(3)4/h26-31,44H,6-25H2,1-5H3;1H3,(H,3,4)
InChIKeyIDAHCBVZCNIYFD-UHFFFAOYSA-N
MW735.01 g/mol
LogP12.79
Rot. Bonds25

About acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol

acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol (PubChem CID 71318088) has the molecular formula C45H66O8 and a molecular weight of 735.01 g/mol. Its IUPAC name is acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol.

Molecular Properties

Compound Nameacetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
PubChem CID71318088
Molecular FormulaC45H66O8
Molecular Weight735.01 g/mol
Exact Mass734.48
IUPAC Nameacetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
SMILESCC(=O)O.CCCCCOc1cc2c(cc1O)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C43H62O6.C2H4O2/c1-6-11-16-21-45-39-27-33-32(26-38(39)44)34-28-40(46-22-17-12-7-2)42(48-24-19-14-9-4)30-36(34)37-31-43(49-25-20-15-10-5)41(29-35(33)37)47-23-18-13-8-3;1-2(3)4/h26-31,44H,6-25H2,1-5H3;1H3,(H,3,4)
InChIKeyIDAHCBVZCNIYFD-UHFFFAOYSA-N
XLogP12.79
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol
CID 10327305
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
CID 102285591
CID 102285591
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol?
The IUPAC name of acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol (CID 71318088) is acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol.
What is the SMILES notation for acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol?
The canonical SMILES for acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol is CC(=O)O.CCCCCOc1cc2c(cc1O)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21.
What is the InChIKey of acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol?
The InChIKey is IDAHCBVZCNIYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O6.C2H4O2/c1-6-11-16-21-45-39-27-33-32(26-38(39)44)34-28-40(46-22-17-12-7-2)42(48-24-19-14-9-4)30-36(34)37-31-43(49-25-20-15-10-5)41(29-35(33)37)47-23-18-13-8-3;1-2(3)4/h26-31,44H,6-25H2,1-5H3;1H3,(H,3,4).
What are the key properties of acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol?
acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol has a molecular weight of 735.01 g/mol, XLogP of 12.79, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol is sourced from PubChem (CID 71318088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).