benzene-1,3-diol;4-nonylphenol

C21H30O3 — CID 159380657

IUPACbenzene-1,3-diol;4-nonylphenol
SMILESCCCCCCCCCc1ccc(O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C15H24O.C6H6O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;7-5-2-1-3-6(8)4-5/h10-13,16H,2-9H2,1H3;1-4,7-8H
InChIKeyLKWAEOVYQGJYGY-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.78
Rot. Bonds8

About benzene-1,3-diol;4-nonylphenol

benzene-1,3-diol;4-nonylphenol (PubChem CID 159380657) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is benzene-1,3-diol;4-nonylphenol.

Molecular Properties

Compound Namebenzene-1,3-diol;4-nonylphenol
PubChem CID159380657
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namebenzene-1,3-diol;4-nonylphenol
SMILESCCCCCCCCCc1ccc(O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C15H24O.C6H6O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;7-5-2-1-3-6(8)4-5/h10-13,16H,2-9H2,1H3;1-4,7-8H
InChIKeyLKWAEOVYQGJYGY-UHFFFAOYSA-N
XLogP5.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diol;4-dodecylphenol
CID 159325714
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
3-octacosylphenol
CID 101292719
3-hentriacontylphenol
CID 101292722
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;4-nonylphenol?
The IUPAC name of benzene-1,3-diol;4-nonylphenol (CID 159380657) is benzene-1,3-diol;4-nonylphenol.
What is the SMILES notation for benzene-1,3-diol;4-nonylphenol?
The canonical SMILES for benzene-1,3-diol;4-nonylphenol is CCCCCCCCCc1ccc(O)cc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;4-nonylphenol?
The InChIKey is LKWAEOVYQGJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C6H6O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;7-5-2-1-3-6(8)4-5/h10-13,16H,2-9H2,1H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;4-nonylphenol?
benzene-1,3-diol;4-nonylphenol has a molecular weight of 330.47 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;4-nonylphenol is sourced from PubChem (CID 159380657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).