4-butyl-3,5-dipentylbenzene-1,2-diol

C20H34O2 — CID 87876480

IUPAC4-butyl-3,5-dipentylbenzene-1,2-diol
SMILESCCCCCc1cc(O)c(O)c(CCCCC)c1CCCC
InChIInChI=1S/C20H34O2/c1-4-7-10-12-16-15-19(21)20(22)18(14-11-8-5-2)17(16)13-9-6-3/h15,21-22H,4-14H2,1-3H3
InChIKeyABDVDJINLGYZRC-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.91
Rot. Bonds11

About 4-butyl-3,5-dipentylbenzene-1,2-diol

4-butyl-3,5-dipentylbenzene-1,2-diol (PubChem CID 87876480) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 4-butyl-3,5-dipentylbenzene-1,2-diol.

Molecular Properties

Compound Name4-butyl-3,5-dipentylbenzene-1,2-diol
PubChem CID87876480
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name4-butyl-3,5-dipentylbenzene-1,2-diol
SMILESCCCCCc1cc(O)c(O)c(CCCCC)c1CCCC
InChIInChI=1S/C20H34O2/c1-4-7-10-12-16-15-19(21)20(22)18(14-11-8-5-2)17(16)13-9-6-3/h15,21-22H,4-14H2,1-3H3
InChIKeyABDVDJINLGYZRC-UHFFFAOYSA-N
XLogP5.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.91
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

5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
2,3,4,5-tetradodecylphenol
CID 21465809
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol
CID 177309933
4,5-didecylbenzene-1,2-diol
CID 15667809
3-nitro-4,5-dioctylbenzene-1,2-diol
CID 154435594
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,5-dipentylbenzene-1,2-diol?
The IUPAC name of 4-butyl-3,5-dipentylbenzene-1,2-diol (CID 87876480) is 4-butyl-3,5-dipentylbenzene-1,2-diol.
What is the SMILES notation for 4-butyl-3,5-dipentylbenzene-1,2-diol?
The canonical SMILES for 4-butyl-3,5-dipentylbenzene-1,2-diol is CCCCCc1cc(O)c(O)c(CCCCC)c1CCCC.
What is the InChIKey of 4-butyl-3,5-dipentylbenzene-1,2-diol?
The InChIKey is ABDVDJINLGYZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-4-7-10-12-16-15-19(21)20(22)18(14-11-8-5-2)17(16)13-9-6-3/h15,21-22H,4-14H2,1-3H3.
What are the key properties of 4-butyl-3,5-dipentylbenzene-1,2-diol?
4-butyl-3,5-dipentylbenzene-1,2-diol has a molecular weight of 306.49 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,5-dipentylbenzene-1,2-diol is sourced from PubChem (CID 87876480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).