2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol

C30H54O2 — CID 154127872

IUPAC2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
SMILESCCCCCCCCC(CCC)c1cc(O)c(C(CCCC)CCCCCCC)cc1O
InChIInChI=1S/C30H54O2/c1-5-9-12-14-16-18-21-25(19-8-4)27-23-30(32)28(24-29(27)31)26(20-11-7-3)22-17-15-13-10-6-2/h23-26,31-32H,5-22H2,1-4H3
InChIKeyWAQRNJPWWALLFL-UHFFFAOYSA-N
MW446.76 g/mol
LogP10.37
Rot. Bonds20

About 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol

2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol (PubChem CID 154127872) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol.

Molecular Properties

Compound Name2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
PubChem CID154127872
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
SMILESCCCCCCCCC(CCC)c1cc(O)c(C(CCCC)CCCCCCC)cc1O
InChIInChI=1S/C30H54O2/c1-5-9-12-14-16-18-21-25(19-8-4)27-23-30(32)28(24-29(27)31)26(20-11-7-3)22-17-15-13-10-6-2/h23-26,31-32H,5-22H2,1-4H3
InChIKeyWAQRNJPWWALLFL-UHFFFAOYSA-N
XLogP10.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-tetradecan-5-ylbenzene-1,4-diol
CID 132521617
4-nonadecan-5-ylbenzene-1,3-diol
CID 171063201
2-pentadecan-6-ylphenol
CID 66865451
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
CID 101149085
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
3-heptadecan-4-yl-7-hydroxychromen-2-one
CID 87130411

Frequently Asked Questions

What is the IUPAC name of 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol?
The IUPAC name of 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol (CID 154127872) is 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol.
What is the SMILES notation for 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol?
The canonical SMILES for 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol is CCCCCCCCC(CCC)c1cc(O)c(C(CCCC)CCCCCCC)cc1O.
What is the InChIKey of 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol?
The InChIKey is WAQRNJPWWALLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2/c1-5-9-12-14-16-18-21-25(19-8-4)27-23-30(32)28(24-29(27)31)26(20-11-7-3)22-17-15-13-10-6-2/h23-26,31-32H,5-22H2,1-4H3.
What are the key properties of 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol?
2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol has a molecular weight of 446.76 g/mol, XLogP of 10.37, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol is sourced from PubChem (CID 154127872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).