1-butoxy-4-(3,3-dimethylbutyl)benzene

C16H26O — CID 167030877

IUPAC1-butoxy-4-(3,3-dimethylbutyl)benzene
SMILESCCCCOc1ccc(CCC(C)(C)C)cc1
InChIInChI=1S/C16H26O/c1-5-6-13-17-15-9-7-14(8-10-15)11-12-16(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyGTMPMIMLUBAPRD-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.84
Rot. Bonds6

About 1-butoxy-4-(3,3-dimethylbutyl)benzene

1-butoxy-4-(3,3-dimethylbutyl)benzene (PubChem CID 167030877) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-butoxy-4-(3,3-dimethylbutyl)benzene.

Molecular Properties

Compound Name1-butoxy-4-(3,3-dimethylbutyl)benzene
PubChem CID167030877
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-butoxy-4-(3,3-dimethylbutyl)benzene
SMILESCCCCOc1ccc(CCC(C)(C)C)cc1
InChIInChI=1S/C16H26O/c1-5-6-13-17-15-9-7-14(8-10-15)11-12-16(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyGTMPMIMLUBAPRD-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.84
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

2-methyl-4-(4-propoxyphenyl)butan-2-amine
CID 98014307
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
1-(4-butoxyphenyl)-4,4-dimethylpentan-3-ol
CID 82184926
2,2-dimethyl-5-(4-propylphenoxy)pentan-1-amine
CID 65255864
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(3,3-dimethylbutyl)benzene?
The IUPAC name of 1-butoxy-4-(3,3-dimethylbutyl)benzene (CID 167030877) is 1-butoxy-4-(3,3-dimethylbutyl)benzene.
What is the SMILES notation for 1-butoxy-4-(3,3-dimethylbutyl)benzene?
The canonical SMILES for 1-butoxy-4-(3,3-dimethylbutyl)benzene is CCCCOc1ccc(CCC(C)(C)C)cc1.
What is the InChIKey of 1-butoxy-4-(3,3-dimethylbutyl)benzene?
The InChIKey is GTMPMIMLUBAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-5-6-13-17-15-9-7-14(8-10-15)11-12-16(2,3)4/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 1-butoxy-4-(3,3-dimethylbutyl)benzene?
1-butoxy-4-(3,3-dimethylbutyl)benzene has a molecular weight of 234.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(3,3-dimethylbutyl)benzene is sourced from PubChem (CID 167030877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).