3-butyl-6-methyl-4-pentylbenzene-1,2-diol

C16H26O2 — CID 87875378

IUPAC3-butyl-6-methyl-4-pentylbenzene-1,2-diol
SMILESCCCCCc1cc(C)c(O)c(O)c1CCCC
InChIInChI=1S/C16H26O2/c1-4-6-8-9-13-11-12(3)15(17)16(18)14(13)10-7-5-2/h11,17-18H,4-10H2,1-3H3
InChIKeyQCOGPXVTZRLZMM-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.48
Rot. Bonds7

About 3-butyl-6-methyl-4-pentylbenzene-1,2-diol

3-butyl-6-methyl-4-pentylbenzene-1,2-diol (PubChem CID 87875378) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-butyl-6-methyl-4-pentylbenzene-1,2-diol.

Molecular Properties

Compound Name3-butyl-6-methyl-4-pentylbenzene-1,2-diol
PubChem CID87875378
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-butyl-6-methyl-4-pentylbenzene-1,2-diol
SMILESCCCCCc1cc(C)c(O)c(O)c1CCCC
InChIInChI=1S/C16H26O2/c1-4-6-8-9-13-11-12(3)15(17)16(18)14(13)10-7-5-2/h11,17-18H,4-10H2,1-3H3
InChIKeyQCOGPXVTZRLZMM-UHFFFAOYSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3,6-dimethylbenzene-1,2-diol
CID 87874831
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
4-butyl-2,3,6-trimethylphenol
CID 91610949
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
3-butyl-6-ethyl-4-propylbenzene-1,2-diol
CID 87876350
1,2,3,4-tetrabutyl-5-methylbenzene
CID 54311592
2,3-dibutyl-6-methylphenol;manganese
CID 174911131
2,3,4,5-tetradodecylphenol
CID 21465809
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-4-pentylbenzene-1,2-diol?
The IUPAC name of 3-butyl-6-methyl-4-pentylbenzene-1,2-diol (CID 87875378) is 3-butyl-6-methyl-4-pentylbenzene-1,2-diol.
What is the SMILES notation for 3-butyl-6-methyl-4-pentylbenzene-1,2-diol?
The canonical SMILES for 3-butyl-6-methyl-4-pentylbenzene-1,2-diol is CCCCCc1cc(C)c(O)c(O)c1CCCC.
What is the InChIKey of 3-butyl-6-methyl-4-pentylbenzene-1,2-diol?
The InChIKey is QCOGPXVTZRLZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-6-8-9-13-11-12(3)15(17)16(18)14(13)10-7-5-2/h11,17-18H,4-10H2,1-3H3.
What are the key properties of 3-butyl-6-methyl-4-pentylbenzene-1,2-diol?
3-butyl-6-methyl-4-pentylbenzene-1,2-diol has a molecular weight of 250.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-4-pentylbenzene-1,2-diol is sourced from PubChem (CID 87875378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).