anthracene;4-octadecylbenzene-1,3-diol

C38H52O2 — CID 88648035

IUPACanthracene;4-octadecylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)cc1O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C24H42O2.C14H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23(25)21-24(22)26;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h19-21,25-26H,2-18H2,1H3;1-10H
InChIKeyDIZBZAPSUHKHAD-UHFFFAOYSA-N
MW540.83 g/mol
LogP11.89
Rot. Bonds17

About anthracene;4-octadecylbenzene-1,3-diol

anthracene;4-octadecylbenzene-1,3-diol (PubChem CID 88648035) has the molecular formula C38H52O2 and a molecular weight of 540.83 g/mol. Its IUPAC name is anthracene;4-octadecylbenzene-1,3-diol.

Molecular Properties

Compound Nameanthracene;4-octadecylbenzene-1,3-diol
PubChem CID88648035
Molecular FormulaC38H52O2
Molecular Weight540.83 g/mol
Exact Mass540.40
IUPAC Nameanthracene;4-octadecylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)cc1O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C24H42O2.C14H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23(25)21-24(22)26;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h19-21,25-26H,2-18H2,1H3;1-10H
InChIKeyDIZBZAPSUHKHAD-UHFFFAOYSA-N
XLogP11.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tricosylbenzene-1,3-diol
CID 101133990
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
2-dodecylphenol
CID 160834917
2-tridecylbenzene-1,4-diol
CID 19033717
5-ethoxy-2-hexylphenol
CID 3021981
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
3-methyl-4-octylphenol
CID 67863636
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806

Frequently Asked Questions

What is the IUPAC name of anthracene;4-octadecylbenzene-1,3-diol?
The IUPAC name of anthracene;4-octadecylbenzene-1,3-diol (CID 88648035) is anthracene;4-octadecylbenzene-1,3-diol.
What is the SMILES notation for anthracene;4-octadecylbenzene-1,3-diol?
The canonical SMILES for anthracene;4-octadecylbenzene-1,3-diol is CCCCCCCCCCCCCCCCCCc1ccc(O)cc1O.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;4-octadecylbenzene-1,3-diol?
The InChIKey is DIZBZAPSUHKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2.C14H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23(25)21-24(22)26;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h19-21,25-26H,2-18H2,1H3;1-10H.
What are the key properties of anthracene;4-octadecylbenzene-1,3-diol?
anthracene;4-octadecylbenzene-1,3-diol has a molecular weight of 540.83 g/mol, XLogP of 11.89, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;4-octadecylbenzene-1,3-diol is sourced from PubChem (CID 88648035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).