4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene

C21H36O2 — CID 71174916

IUPAC4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene
SMILESCOCCCCc1cc(CC(C(C)C)C(C)(C)C)ccc1OC
InChIInChI=1S/C21H36O2/c1-16(2)19(21(3,4)5)15-17-11-12-20(23-7)18(14-17)10-8-9-13-22-6/h11-12,14,16,19H,8-10,13,15H2,1-7H3
InChIKeyASVXEVOWDGNUDG-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.53
Rot. Bonds9

About 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene

4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene (PubChem CID 71174916) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene
PubChem CID71174916
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene
SMILESCOCCCCc1cc(CC(C(C)C)C(C)(C)C)ccc1OC
InChIInChI=1S/C21H36O2/c1-16(2)19(21(3,4)5)15-17-11-12-20(23-7)18(14-17)10-8-9-13-22-6/h11-12,14,16,19H,8-10,13,15H2,1-7H3
InChIKeyASVXEVOWDGNUDG-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 71068884
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal
CID 143057538
6-(5-ethyl-2-methoxyphenyl)-2-methylhexan-3-amine
CID 83942665
4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
CID 59099854
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 25231381
(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide
CID 143289273
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
ethane;1-methoxy-4-methyl-2-(6-propan-2-yloxyhexyl)benzene
CID 143806705
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene?
The IUPAC name of 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene (CID 71174916) is 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene.
What is the SMILES notation for 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene?
The canonical SMILES for 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene is COCCCCc1cc(CC(C(C)C)C(C)(C)C)ccc1OC.
What is the InChIKey of 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene?
The InChIKey is ASVXEVOWDGNUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-16(2)19(21(3,4)5)15-17-11-12-20(23-7)18(14-17)10-8-9-13-22-6/h11-12,14,16,19H,8-10,13,15H2,1-7H3.
What are the key properties of 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene?
4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene has a molecular weight of 320.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene is sourced from PubChem (CID 71174916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).