1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol

C24H36O4 — CID 162222442

IUPAC1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1.CCCCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H20O2.C11H16O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3;1-2-3-4-5-9-6-10(12)8-11(13)7-9/h8-10H,4-7H2,1-3H3;6-8,12-13H,2-5H2,1H3
InChIKeyZUHPKRUXLCDJGS-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.27
Rot. Bonds10

About 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol

1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol (PubChem CID 162222442) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
PubChem CID162222442
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1.CCCCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H20O2.C11H16O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3;1-2-3-4-5-9-6-10(12)8-11(13)7-9/h8-10H,4-7H2,1-3H3;6-8,12-13H,2-5H2,1H3
InChIKeyZUHPKRUXLCDJGS-UHFFFAOYSA-N
XLogP6.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-methoxyphenol
CID 12836529
CID 175718629
CID 175718629
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
1-butyl-3,5-dimethoxybenzene
CID 524875
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423
3-ethoxy-5-octadecylphenol
CID 118876083
1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
CID 11769782
3-ethyl-5-pentylphenol
CID 130224031
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
3,5-dibutylphenol
CID 15936149
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol?
The IUPAC name of 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol (CID 162222442) is 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol.
What is the SMILES notation for 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol?
The canonical SMILES for 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol is CCCCCc1cc(O)cc(O)c1.CCCCCc1cc(OC)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol?
The InChIKey is ZUHPKRUXLCDJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2.C11H16O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3;1-2-3-4-5-9-6-10(12)8-11(13)7-9/h8-10H,4-7H2,1-3H3;6-8,12-13H,2-5H2,1H3.
What are the key properties of 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol?
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol has a molecular weight of 388.55 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol is sourced from PubChem (CID 162222442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).