1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene

C29H52O3 — CID 58037077

IUPAC1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
SMILESCCCCCCCCCCCCCCCOCCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C29H52O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-30-24-25-31-27(4)32-29-21-19-28(20-22-29)26(3)6-2/h19-22,26-27H,5-18,23-25H2,1-4H3
InChIKeyICBJTFCWBFFTFN-UHFFFAOYSA-N
MW448.73 g/mol
LogP9.05
Rot. Bonds22

About 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene

1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene (PubChem CID 58037077) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
PubChem CID58037077
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
SMILESCCCCCCCCCCCCCCCOCCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C29H52O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-30-24-25-31-27(4)32-29-21-19-28(20-22-29)26(3)6-2/h19-22,26-27H,5-18,23-25H2,1-4H3
InChIKeyICBJTFCWBFFTFN-UHFFFAOYSA-N
XLogP9.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
CID 59950376
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-butan-2-yl-4-(2-methyl-1-propoxypropoxy)benzene
CID 58900963
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene (CID 58037077) is 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene is CCCCCCCCCCCCCCCOCCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene?
The InChIKey is ICBJTFCWBFFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-30-24-25-31-27(4)32-29-21-19-28(20-22-29)26(3)6-2/h19-22,26-27H,5-18,23-25H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene?
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene has a molecular weight of 448.73 g/mol, XLogP of 9.05, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene is sourced from PubChem (CID 58037077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).