1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane

C27H53BrO3 — CID 142091536

IUPAC1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane
SMILESC.CCC.CCCCBr.CCCCCCC(COc1ccc(C)c(O)c1)OCCCC
InChIInChI=1S/C19H32O3.C4H9Br.C3H8.CH4/c1-4-6-8-9-10-18(21-13-7-5-2)15-22-17-12-11-16(3)19(20)14-17;1-2-3-4-5;1-3-2;/h11-12,14,18,20H,4-10,13,15H2,1-3H3;2-4H2,1H3;3H2,1-2H3;1H4
InChIKeyBUYQHXRLQOSJPO-UHFFFAOYSA-N
MW505.62 g/mol
LogP9.47
Rot. Bonds14

About 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane

1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane (PubChem CID 142091536) has the molecular formula C27H53BrO3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane.

Molecular Properties

Compound Name1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane
PubChem CID142091536
Molecular FormulaC27H53BrO3
Molecular Weight505.62 g/mol
Exact Mass504.32
IUPAC Name1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane
SMILESC.CCC.CCCCBr.CCCCCCC(COc1ccc(C)c(O)c1)OCCCC
InChIInChI=1S/C19H32O3.C4H9Br.C3H8.CH4/c1-4-6-8-9-10-18(21-13-7-5-2)15-22-17-12-11-16(3)19(20)14-17;1-2-3-4-5;1-3-2;/h11-12,14,18,20H,4-10,13,15H2,1-3H3;2-4H2,1H3;3H2,1-2H3;1H4
InChIKeyBUYQHXRLQOSJPO-UHFFFAOYSA-N
XLogP9.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane?
The IUPAC name of 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane (CID 142091536) is 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane.
What is the SMILES notation for 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane?
The canonical SMILES for 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane is C.CCC.CCCCBr.CCCCCCC(COc1ccc(C)c(O)c1)OCCCC.
What is the InChIKey of 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane?
The InChIKey is BUYQHXRLQOSJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3.C4H9Br.C3H8.CH4/c1-4-6-8-9-10-18(21-13-7-5-2)15-22-17-12-11-16(3)19(20)14-17;1-2-3-4-5;1-3-2;/h11-12,14,18,20H,4-10,13,15H2,1-3H3;2-4H2,1H3;3H2,1-2H3;1H4.
What are the key properties of 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane?
1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane has a molecular weight of 505.62 g/mol, XLogP of 9.47, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;5-(2-butoxyoctoxy)-2-methylphenol;methane;propane is sourced from PubChem (CID 142091536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).