2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol

C18H30O2 — CID 20717460

IUPAC2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol
SMILESCCC(C)(CC)c1cc(O)c(C(C)(CC)CC)cc1O
InChIInChI=1S/C18H30O2/c1-7-17(5,8-2)13-11-16(20)14(12-15(13)19)18(6,9-3)10-4/h11-12,19-20H,7-10H2,1-6H3
InChIKeyWZTIODSAMDFHIB-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.25
Rot. Bonds6

About 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol

2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol (PubChem CID 20717460) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol
PubChem CID20717460
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol
SMILESCCC(C)(CC)c1cc(O)c(C(C)(CC)CC)cc1O
InChIInChI=1S/C18H30O2/c1-7-17(5,8-2)13-11-16(20)14(12-15(13)19)18(6,9-3)10-4/h11-12,19-20H,7-10H2,1-6H3
InChIKeyWZTIODSAMDFHIB-UHFFFAOYSA-N
XLogP5.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol?
The IUPAC name of 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol (CID 20717460) is 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol.
What is the SMILES notation for 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol?
The canonical SMILES for 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol is CCC(C)(CC)c1cc(O)c(C(C)(CC)CC)cc1O.
What is the InChIKey of 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol?
The InChIKey is WZTIODSAMDFHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-7-17(5,8-2)13-11-16(20)14(12-15(13)19)18(6,9-3)10-4/h11-12,19-20H,7-10H2,1-6H3.
What are the key properties of 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol?
2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol has a molecular weight of 278.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-methylpentan-3-yl)benzene-1,4-diol is sourced from PubChem (CID 20717460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).