benzene-1,3-diol;4-dodecylphenol

C24H36O3 — CID 159325714

IUPACbenzene-1,3-diol;4-dodecylphenol
SMILESCCCCCCCCCCCCc1ccc(O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C18H30O.C6H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;7-5-2-1-3-6(8)4-5/h13-16,19H,2-12H2,1H3;1-4,7-8H
InChIKeyLEIKNYPPYVXJIC-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.95
Rot. Bonds11

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

benzene-1,3-diol;4-dodecylphenol (PubChem CID 159325714) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is benzene-1,3-diol;4-dodecylphenol.

Molecular Properties

Compound Namebenzene-1,3-diol;4-dodecylphenol
PubChem CID159325714
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Namebenzene-1,3-diol;4-dodecylphenol
SMILESCCCCCCCCCCCCc1ccc(O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C18H30O.C6H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;7-5-2-1-3-6(8)4-5/h13-16,19H,2-12H2,1H3;1-4,7-8H
InChIKeyLEIKNYPPYVXJIC-UHFFFAOYSA-N
XLogP6.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.95
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-nonylphenol
CID 159380657
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
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
dodecylbenzene;phenol
CID 159734519

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;4-dodecylphenol?
The IUPAC name of benzene-1,3-diol;4-dodecylphenol (CID 159325714) is benzene-1,3-diol;4-dodecylphenol.
What is the SMILES notation for benzene-1,3-diol;4-dodecylphenol?
The canonical SMILES for benzene-1,3-diol;4-dodecylphenol is CCCCCCCCCCCCc1ccc(O)cc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;4-dodecylphenol?
The InChIKey is LEIKNYPPYVXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C6H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;7-5-2-1-3-6(8)4-5/h13-16,19H,2-12H2,1H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;4-dodecylphenol?
benzene-1,3-diol;4-dodecylphenol has a molecular weight of 372.55 g/mol, XLogP of 6.95, 11 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-dodecylphenol is sourced from PubChem (CID 159325714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).