1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol

C21H36O2 — CID 141201801

IUPAC1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)CC
InChIInChI=1S/C21H36O2/c1-6-8-9-10-11-12-15-23-20-14-13-17(21(3,4)5)16-18(20)19(22)7-2/h13-14,16,19,22H,6-12,15H2,1-5H3
InChIKeyHRYYVJKAHXKQST-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.17
Rot. Bonds10

About 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol

1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol (PubChem CID 141201801) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
PubChem CID141201801
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)CC
InChIInChI=1S/C21H36O2/c1-6-8-9-10-11-12-15-23-20-14-13-17(21(3,4)5)16-18(20)19(22)7-2/h13-14,16,19,22H,6-12,15H2,1-5H3
InChIKeyHRYYVJKAHXKQST-UHFFFAOYSA-N
XLogP6.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-propoxyphenyl)propan-1-ol
CID 82264401
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
1-(5-tert-butyl-2-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82074289
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
5-amino-2-(5-tert-butyl-2-propoxyphenyl)heptan-4-ol
CID 83935661
1-(3,4-dipentoxyphenyl)pentan-1-ol
CID 54470953
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol?
The IUPAC name of 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol (CID 141201801) is 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol.
What is the SMILES notation for 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol?
The canonical SMILES for 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol is CCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)CC.
What is the InChIKey of 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol?
The InChIKey is HRYYVJKAHXKQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-6-8-9-10-11-12-15-23-20-14-13-17(21(3,4)5)16-18(20)19(22)7-2/h13-14,16,19,22H,6-12,15H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol?
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol has a molecular weight of 320.52 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol is sourced from PubChem (CID 141201801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).