1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane

C22H40O — CID 145478769

IUPAC1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
SMILESCC.CCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C20H34O.C2H6/c1-8-11-14-21-18-13-12-16(19(4,5)9-2)15-17(18)20(6,7)10-3;1-2/h12-13,15H,8-11,14H2,1-7H3;1-2H3
InChIKeyFBJBNUMJKFQLJV-UHFFFAOYSA-N
MW320.56 g/mol
LogP7.27
Rot. Bonds8

About 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane

1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane (PubChem CID 145478769) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane.

Molecular Properties

Compound Name1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
PubChem CID145478769
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
SMILESCC.CCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C20H34O.C2H6/c1-8-11-14-21-18-13-12-16(19(4,5)9-2)15-17(18)20(6,7)10-3;1-2/h12-13,15H,8-11,14H2,1-7H3;1-2H3
InChIKeyFBJBNUMJKFQLJV-UHFFFAOYSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene
CID 54018984
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
CID 70357884
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide
CID 6908227
2-[2,5-bis(2-methylbutan-2-yl)phenoxy]ethanol
CID 22501514

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane?
The IUPAC name of 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane (CID 145478769) is 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane.
What is the SMILES notation for 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane?
The canonical SMILES for 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane is CC.CCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC.
What is the InChIKey of 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane?
The InChIKey is FBJBNUMJKFQLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O.C2H6/c1-8-11-14-21-18-13-12-16(19(4,5)9-2)15-17(18)20(6,7)10-3;1-2/h12-13,15H,8-11,14H2,1-7H3;1-2H3.
What are the key properties of 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane?
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane has a molecular weight of 320.56 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane is sourced from PubChem (CID 145478769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).