5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol

C22H36O2 — CID 141154248

IUPAC5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol
SMILESC=C(C)CCc1c(C)c(O)cc(CCCCCCCCCC)c1O
InChIInChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-12-13-19-16-21(23)18(4)20(22(19)24)15-14-17(2)3/h16,23-24H,2,5-15H2,1,3-4H3
InChIKeyUEOLVVNTTCUGMV-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.60
Rot. Bonds12

About 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol

5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol (PubChem CID 141154248) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol.

Molecular Properties

Compound Name5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol
PubChem CID141154248
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol
SMILESC=C(C)CCc1c(C)c(O)cc(CCCCCCCCCC)c1O
InChIInChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-12-13-19-16-21(23)18(4)20(22(19)24)15-14-17(2)3/h16,23-24H,2,5-15H2,1,3-4H3
InChIKeyUEOLVVNTTCUGMV-UHFFFAOYSA-N
XLogP6.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
4,5-didecylbenzene-1,2-diol
CID 15667809
5-ethyl-2-methyl-3-propylbenzene-1,4-diol
CID 139946402
2,3,4,5-tetradodecylphenol
CID 21465809
2,4,6-triheptylphenol
CID 139692303
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
CID 151617325
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol?
The IUPAC name of 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol (CID 141154248) is 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol.
What is the SMILES notation for 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol?
The canonical SMILES for 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol is C=C(C)CCc1c(C)c(O)cc(CCCCCCCCCC)c1O.
What is the InChIKey of 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol?
The InChIKey is UEOLVVNTTCUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-12-13-19-16-21(23)18(4)20(22(19)24)15-14-17(2)3/h16,23-24H,2,5-15H2,1,3-4H3.
What are the key properties of 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol?
5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol has a molecular weight of 332.53 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol is sourced from PubChem (CID 141154248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).