3-hentriacontylphenol

C37H68O — CID 101292722

IUPAC3-hentriacontylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C37H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-36-33-31-34-37(38)35-36/h31,33-35,38H,2-30,32H2,1H3
InChIKeyRAMKEWTZVATEQL-UHFFFAOYSA-N
MW528.95 g/mol
LogP13.27
Rot. Bonds30

About 3-hentriacontylphenol

3-hentriacontylphenol (PubChem CID 101292722) has the molecular formula C37H68O and a molecular weight of 528.95 g/mol. Its IUPAC name is 3-hentriacontylphenol.

Molecular Properties

Compound Name3-hentriacontylphenol
PubChem CID101292722
Molecular FormulaC37H68O
Molecular Weight528.95 g/mol
Exact Mass528.53
IUPAC Name3-hentriacontylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1
InChIInChI=1S/C37H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-36-33-31-34-37(38)35-36/h31,33-35,38H,2-30,32H2,1H3
InChIKeyRAMKEWTZVATEQL-UHFFFAOYSA-N
XLogP13.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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benzene-1,3-diol;4-dodecylphenol
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benzene-1,3-diol;4-nonylphenol
CID 159380657
dodecylbenzene;phenol
CID 159734519
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
3-(4-hydroxybutyl)phenol
CID 19991537
3-nonadec-16-enylphenol
CID 85121272
azane;2-hydroxyethyl hydrogen sulfate;3-nonylphenol
CID 175430159
5-pentacosylbenzene-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of 3-hentriacontylphenol?
The IUPAC name of 3-hentriacontylphenol (CID 101292722) is 3-hentriacontylphenol.
What is the SMILES notation for 3-hentriacontylphenol?
The canonical SMILES for 3-hentriacontylphenol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1.
What is the InChIKey of 3-hentriacontylphenol?
The InChIKey is RAMKEWTZVATEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-36-33-31-34-37(38)35-36/h31,33-35,38H,2-30,32H2,1H3.
What are the key properties of 3-hentriacontylphenol?
3-hentriacontylphenol has a molecular weight of 528.95 g/mol, XLogP of 13.27, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hentriacontylphenol is sourced from PubChem (CID 101292722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).