4-butyl-5-ethyl-3-pentylbenzene-1,2-diol

C17H28O2 — CID 87875373

IUPAC4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
SMILESCCCCCc1c(O)c(O)cc(CC)c1CCCC
InChIInChI=1S/C17H28O2/c1-4-7-9-11-15-14(10-8-5-2)13(6-3)12-16(18)17(15)19/h12,18-19H,4-11H2,1-3H3
InChIKeyDRXSBBFSWVGPKH-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.74
Rot. Bonds8

About 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol

4-butyl-5-ethyl-3-pentylbenzene-1,2-diol (PubChem CID 87875373) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol.

Molecular Properties

Compound Name4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
PubChem CID87875373
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
SMILESCCCCCc1c(O)c(O)cc(CC)c1CCCC
InChIInChI=1S/C17H28O2/c1-4-7-9-11-15-14(10-8-5-2)13(6-3)12-16(18)17(15)19/h12,18-19H,4-11H2,1-3H3
InChIKeyDRXSBBFSWVGPKH-UHFFFAOYSA-N
XLogP4.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.74
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-3,5-dipentylbenzene-1,2-diol
CID 87876480
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
2,3-dibutyl-4,5-diethylphenol
CID 139832191
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
2-butyl-4,5-diethyl-3-methylphenol
CID 139832080
3-butyl-4-ethyl-2-pentylphenol
CID 66866292
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2,3,4,5-tetradodecylphenol
CID 21465809
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol?
The IUPAC name of 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol (CID 87875373) is 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol.
What is the SMILES notation for 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol?
The canonical SMILES for 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol is CCCCCc1c(O)c(O)cc(CC)c1CCCC.
What is the InChIKey of 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol?
The InChIKey is DRXSBBFSWVGPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-7-9-11-15-14(10-8-5-2)13(6-3)12-16(18)17(15)19/h12,18-19H,4-11H2,1-3H3.
What are the key properties of 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol?
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol has a molecular weight of 264.41 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-ethyl-3-pentylbenzene-1,2-diol is sourced from PubChem (CID 87875373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).