1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol

C31H48O3 — CID 23135771

IUPAC1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
SMILESCCCCOc1ccc(C(C)(C)C)cc1C(O)(CC)c1cc(C(C)(C)C)ccc1OCCCC
InChIInChI=1S/C31H48O3/c1-10-13-19-33-27-17-15-23(29(4,5)6)21-25(27)31(32,12-3)26-22-24(30(7,8)9)16-18-28(26)34-20-14-11-2/h15-18,21-22,32H,10-14,19-20H2,1-9H3
InChIKeyQEFSJDXEEFAIQJ-UHFFFAOYSA-N
MW468.72 g/mol
LogP8.29
Rot. Bonds11

About 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol

1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol (PubChem CID 23135771) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol.

Molecular Properties

Compound Name1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
PubChem CID23135771
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
SMILESCCCCOc1ccc(C(C)(C)C)cc1C(O)(CC)c1cc(C(C)(C)C)ccc1OCCCC
InChIInChI=1S/C31H48O3/c1-10-13-19-33-27-17-15-23(29(4,5)6)21-25(27)31(32,12-3)26-22-24(30(7,8)9)16-18-28(26)34-20-14-11-2/h15-18,21-22,32H,10-14,19-20H2,1-9H3
InChIKeyQEFSJDXEEFAIQJ-UHFFFAOYSA-N
XLogP8.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
2-butoxy-N,N-dibutyl-5-tert-butylaniline
CID 71406023
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
CID 13295778

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol?
The IUPAC name of 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol (CID 23135771) is 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol.
What is the SMILES notation for 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol?
The canonical SMILES for 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol is CCCCOc1ccc(C(C)(C)C)cc1C(O)(CC)c1cc(C(C)(C)C)ccc1OCCCC.
What is the InChIKey of 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol?
The InChIKey is QEFSJDXEEFAIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-10-13-19-33-27-17-15-23(29(4,5)6)21-25(27)31(32,12-3)26-22-24(30(7,8)9)16-18-28(26)34-20-14-11-2/h15-18,21-22,32H,10-14,19-20H2,1-9H3.
What are the key properties of 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol?
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol has a molecular weight of 468.72 g/mol, XLogP of 8.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol is sourced from PubChem (CID 23135771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).