5-butyl-4-pentyl-3-propylbenzene-1,2-diol

C18H30O2 — CID 87874763

IUPAC5-butyl-4-pentyl-3-propylbenzene-1,2-diol
SMILESCCCCCc1c(CCCC)cc(O)c(O)c1CCC
InChIInChI=1S/C18H30O2/c1-4-7-9-12-15-14(11-8-5-2)13-17(19)18(20)16(15)10-6-3/h13,19-20H,4-12H2,1-3H3
InChIKeyHCWUMECQXBKAGC-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.13
Rot. Bonds9

About 5-butyl-4-pentyl-3-propylbenzene-1,2-diol

5-butyl-4-pentyl-3-propylbenzene-1,2-diol (PubChem CID 87874763) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-butyl-4-pentyl-3-propylbenzene-1,2-diol.

Molecular Properties

Compound Name5-butyl-4-pentyl-3-propylbenzene-1,2-diol
PubChem CID87874763
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-butyl-4-pentyl-3-propylbenzene-1,2-diol
SMILESCCCCCc1c(CCCC)cc(O)c(O)c1CCC
InChIInChI=1S/C18H30O2/c1-4-7-9-12-15-14(11-8-5-2)13-17(19)18(20)16(15)10-6-3/h13,19-20H,4-12H2,1-3H3
InChIKeyHCWUMECQXBKAGC-UHFFFAOYSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.13
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
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
2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
CID 139832227
4-butyl-2-decyl-3-octylphenol
CID 66866306

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-pentyl-3-propylbenzene-1,2-diol?
The IUPAC name of 5-butyl-4-pentyl-3-propylbenzene-1,2-diol (CID 87874763) is 5-butyl-4-pentyl-3-propylbenzene-1,2-diol.
What is the SMILES notation for 5-butyl-4-pentyl-3-propylbenzene-1,2-diol?
The canonical SMILES for 5-butyl-4-pentyl-3-propylbenzene-1,2-diol is CCCCCc1c(CCCC)cc(O)c(O)c1CCC.
What is the InChIKey of 5-butyl-4-pentyl-3-propylbenzene-1,2-diol?
The InChIKey is HCWUMECQXBKAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-7-9-12-15-14(11-8-5-2)13-17(19)18(20)16(15)10-6-3/h13,19-20H,4-12H2,1-3H3.
What are the key properties of 5-butyl-4-pentyl-3-propylbenzene-1,2-diol?
5-butyl-4-pentyl-3-propylbenzene-1,2-diol has a molecular weight of 278.44 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-pentyl-3-propylbenzene-1,2-diol is sourced from PubChem (CID 87874763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).