5-pentacosylbenzene-1,3-diol

C62H112O4 — CID 159617875

IUPAC5-pentacosylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1.CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/2C31H56O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h2*26-28,32-33H,2-25H2,1H3
InChIKeyMNMYFLMRWQSMDH-UHFFFAOYSA-N
MW921.57 g/mol
LogP21.26
Rot. Bonds48

About 5-pentacosylbenzene-1,3-diol

5-pentacosylbenzene-1,3-diol (PubChem CID 159617875) has the molecular formula C62H112O4 and a molecular weight of 921.57 g/mol. Its IUPAC name is 5-pentacosylbenzene-1,3-diol.

Molecular Properties

Compound Name5-pentacosylbenzene-1,3-diol
PubChem CID159617875
Molecular FormulaC62H112O4
Molecular Weight921.57 g/mol
Exact Mass920.86
IUPAC Name5-pentacosylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1.CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/2C31H56O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h2*26-28,32-33H,2-25H2,1H3
InChIKeyMNMYFLMRWQSMDH-UHFFFAOYSA-N
XLogP21.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.57
LogP ≤ 521.26
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

5-icosylbenzene-1,3-diol
CID 15775324
CID 175718629
CID 175718629
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
CID 101039631
3-ethyl-5-pentylphenol
CID 130224031
3,5-dibutylphenol
CID 15936149
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
CID 11286856

Frequently Asked Questions

What is the IUPAC name of 5-pentacosylbenzene-1,3-diol?
The IUPAC name of 5-pentacosylbenzene-1,3-diol (CID 159617875) is 5-pentacosylbenzene-1,3-diol.
What is the SMILES notation for 5-pentacosylbenzene-1,3-diol?
The canonical SMILES for 5-pentacosylbenzene-1,3-diol is CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1.CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-pentacosylbenzene-1,3-diol?
The InChIKey is MNMYFLMRWQSMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H56O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h2*26-28,32-33H,2-25H2,1H3.
What are the key properties of 5-pentacosylbenzene-1,3-diol?
5-pentacosylbenzene-1,3-diol has a molecular weight of 921.57 g/mol, XLogP of 21.26, 48 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentacosylbenzene-1,3-diol is sourced from PubChem (CID 159617875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).