butane;3-methyloctane;1,4-xylene

C21H40 — CID 144940276

IUPACbutane;3-methyloctane;1,4-xylene
SMILESCCCC.CCCCCC(C)CC.Cc1ccc(C)cc1
InChIInChI=1S/C9H20.C8H10.C4H10/c1-4-6-7-8-9(3)5-2;1-7-3-5-8(2)6-4-7;1-3-4-2/h9H,4-8H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3
InChIKeyONKLOVWCIFICAH-UHFFFAOYSA-N
MW292.55 g/mol
LogP7.72
Rot. Bonds6

About butane;3-methyloctane;1,4-xylene

butane;3-methyloctane;1,4-xylene (PubChem CID 144940276) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is butane;3-methyloctane;1,4-xylene.

Molecular Properties

Compound Namebutane;3-methyloctane;1,4-xylene
PubChem CID144940276
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Namebutane;3-methyloctane;1,4-xylene
SMILESCCCC.CCCCCC(C)CC.Cc1ccc(C)cc1
InChIInChI=1S/C9H20.C8H10.C4H10/c1-4-6-7-8-9(3)5-2;1-7-3-5-8(2)6-4-7;1-3-4-2/h9H,4-8H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3
InChIKeyONKLOVWCIFICAH-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-3-methyloctadecane
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3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
(3R,11S)-3,11-dimethyltricosane
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CID 6431061
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Frequently Asked Questions

What is the IUPAC name of butane;3-methyloctane;1,4-xylene?
The IUPAC name of butane;3-methyloctane;1,4-xylene (CID 144940276) is butane;3-methyloctane;1,4-xylene.
What is the SMILES notation for butane;3-methyloctane;1,4-xylene?
The canonical SMILES for butane;3-methyloctane;1,4-xylene is CCCC.CCCCCC(C)CC.Cc1ccc(C)cc1.
What is the InChIKey of butane;3-methyloctane;1,4-xylene?
The InChIKey is ONKLOVWCIFICAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C8H10.C4H10/c1-4-6-7-8-9(3)5-2;1-7-3-5-8(2)6-4-7;1-3-4-2/h9H,4-8H2,1-3H3;3-6H,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;3-methyloctane;1,4-xylene?
butane;3-methyloctane;1,4-xylene has a molecular weight of 292.55 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-methyloctane;1,4-xylene is sourced from PubChem (CID 144940276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).