acetic acid;perylene

C28H28O8 — CID 175230474

IUPACacetic acid;perylene
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.4C2H4O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;4*1-2(3)4/h1-12H;4*1H3,(H,3,4)
InChIKeyKYCLVIKTSHWBKT-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.10
Rot. Bonds

About acetic acid;perylene

acetic acid;perylene (PubChem CID 175230474) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is acetic acid;perylene.

Molecular Properties

Compound Nameacetic acid;perylene
PubChem CID175230474
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Nameacetic acid;perylene
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.4C2H4O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;4*1-2(3)4/h1-12H;4*1H3,(H,3,4)
InChIKeyKYCLVIKTSHWBKT-UHFFFAOYSA-N
XLogP6.10
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;perylene
CID 22363514
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
perylene;phenol
CID 88796717
butane;perylene
CID 159762170
benzene-1,2-diol;perylene
CID 175494116
ethane-1,2-diol;perylene
CID 87614452
acetic acid;chrysene
CID 175201446
2-perylen-1-ylacetic acid
CID 161167078
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
2-perylen-2-ylpropanoic acid
CID 175106469
bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one
CID 174856609
perylene diisocyanate
CID 21242736

Frequently Asked Questions

What is the IUPAC name of acetic acid;perylene?
The IUPAC name of acetic acid;perylene (CID 175230474) is acetic acid;perylene.
What is the SMILES notation for acetic acid;perylene?
The canonical SMILES for acetic acid;perylene is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of acetic acid;perylene?
The InChIKey is KYCLVIKTSHWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.4C2H4O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;4*1-2(3)4/h1-12H;4*1H3,(H,3,4).
What are the key properties of acetic acid;perylene?
acetic acid;perylene has a molecular weight of 492.52 g/mol, XLogP of 6.10, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;perylene is sourced from PubChem (CID 175230474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).