3-butyl-6-ethyl-4-propylbenzene-1,2-diol

C15H24O2 — CID 87876350

IUPAC3-butyl-6-ethyl-4-propylbenzene-1,2-diol
SMILESCCCCc1c(CCC)cc(CC)c(O)c1O
InChIInChI=1S/C15H24O2/c1-4-7-9-13-12(8-5-2)10-11(6-3)14(16)15(13)17/h10,16-17H,4-9H2,1-3H3
InChIKeyQPKVABJHXQRXLP-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.96
Rot. Bonds6

About 3-butyl-6-ethyl-4-propylbenzene-1,2-diol

3-butyl-6-ethyl-4-propylbenzene-1,2-diol (PubChem CID 87876350) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-butyl-6-ethyl-4-propylbenzene-1,2-diol.

Molecular Properties

Compound Name3-butyl-6-ethyl-4-propylbenzene-1,2-diol
PubChem CID87876350
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-butyl-6-ethyl-4-propylbenzene-1,2-diol
SMILESCCCCc1c(CCC)cc(CC)c(O)c1O
InChIInChI=1S/C15H24O2/c1-4-7-9-13-12(8-5-2)10-11(6-3)14(16)15(13)17/h10,16-17H,4-9H2,1-3H3
InChIKeyQPKVABJHXQRXLP-UHFFFAOYSA-N
XLogP3.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
2-ethyl-4-methyl-6-propylphenol
CID 66879780
2-butyl-4-ethyl-6-propylphenol
CID 66988794
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
2,3-dibutyl-4,5-diethylphenol
CID 139832191
2-ethyl-4-propylnaphthalen-1-ol
CID 19868304
5-ethyl-2-methyl-3-propylbenzene-1,4-diol
CID 139946402
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
2,6-diethyl-4-pentylphenol
CID 66879488
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-ethyl-6-pentyl-4-propylphenol
CID 66878892

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-ethyl-4-propylbenzene-1,2-diol?
The IUPAC name of 3-butyl-6-ethyl-4-propylbenzene-1,2-diol (CID 87876350) is 3-butyl-6-ethyl-4-propylbenzene-1,2-diol.
What is the SMILES notation for 3-butyl-6-ethyl-4-propylbenzene-1,2-diol?
The canonical SMILES for 3-butyl-6-ethyl-4-propylbenzene-1,2-diol is CCCCc1c(CCC)cc(CC)c(O)c1O.
What is the InChIKey of 3-butyl-6-ethyl-4-propylbenzene-1,2-diol?
The InChIKey is QPKVABJHXQRXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-7-9-13-12(8-5-2)10-11(6-3)14(16)15(13)17/h10,16-17H,4-9H2,1-3H3.
What are the key properties of 3-butyl-6-ethyl-4-propylbenzene-1,2-diol?
3-butyl-6-ethyl-4-propylbenzene-1,2-diol has a molecular weight of 236.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-ethyl-4-propylbenzene-1,2-diol is sourced from PubChem (CID 87876350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).