1-butoxy-3-methoxy-5-methylbenzene

C12H18O2 — CID 118268625

IUPAC1-butoxy-3-methoxy-5-methylbenzene
SMILESCCCCOc1cc(C)cc(OC)c1
InChIInChI=1S/C12H18O2/c1-4-5-6-14-12-8-10(2)7-11(9-12)13-3/h7-9H,4-6H2,1-3H3
InChIKeyPYBMLHVGZRFHOK-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.18
Rot. Bonds5

About 1-butoxy-3-methoxy-5-methylbenzene

1-butoxy-3-methoxy-5-methylbenzene (PubChem CID 118268625) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-butoxy-3-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-butoxy-3-methoxy-5-methylbenzene
PubChem CID118268625
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-butoxy-3-methoxy-5-methylbenzene
SMILESCCCCOc1cc(C)cc(OC)c1
InChIInChI=1S/C12H18O2/c1-4-5-6-14-12-8-10(2)7-11(9-12)13-3/h7-9H,4-6H2,1-3H3
InChIKeyPYBMLHVGZRFHOK-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.18
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

1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1,3,5-tributoxybenzene
CID 15933337
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626
2-(3-methoxy-5-methylphenoxy)ethanol
CID 59177464
3-butoxy-5-methylaniline
CID 112648427
3-butoxy-5-methylbenzonitrile
CID 89108938
1-[4-(3-methoxyphenoxy)butoxy]-3,5-dimethylbenzene
CID 2251913
N-[2-(3,5-dimethoxyphenoxy)ethyl]butan-1-amine
CID 62597582
3-butoxy-5-methoxybenzoyl chloride
CID 88582217
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
tributyl-(3-methoxy-5-methylphenyl)stannane
CID 159276373
[3-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 103566173

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-methoxy-5-methylbenzene?
The IUPAC name of 1-butoxy-3-methoxy-5-methylbenzene (CID 118268625) is 1-butoxy-3-methoxy-5-methylbenzene.
What is the SMILES notation for 1-butoxy-3-methoxy-5-methylbenzene?
The canonical SMILES for 1-butoxy-3-methoxy-5-methylbenzene is CCCCOc1cc(C)cc(OC)c1.
What is the InChIKey of 1-butoxy-3-methoxy-5-methylbenzene?
The InChIKey is PYBMLHVGZRFHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-6-14-12-8-10(2)7-11(9-12)13-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-butoxy-3-methoxy-5-methylbenzene?
1-butoxy-3-methoxy-5-methylbenzene has a molecular weight of 194.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methoxy-5-methylbenzene is sourced from PubChem (CID 118268625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).