methane;4-methoxybutyl acetate

C9H22O3 — CID 160669604

IUPACmethane;4-methoxybutyl acetate
SMILESC.C.COCCCCOC(C)=O
InChIInChI=1S/C7H14O3.2CH4/c1-7(8)10-6-4-3-5-9-2;;/h3-6H2,1-2H3;2*1H4
InChIKeyRMTHJJOKSOHWPJ-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.25
Rot. Bonds5

About methane;4-methoxybutyl acetate

methane;4-methoxybutyl acetate (PubChem CID 160669604) has the molecular formula C9H22O3 and a molecular weight of 178.27 g/mol. Its IUPAC name is methane;4-methoxybutyl acetate.

Molecular Properties

Compound Namemethane;4-methoxybutyl acetate
PubChem CID160669604
Molecular FormulaC9H22O3
Molecular Weight178.27 g/mol
Exact Mass178.16
IUPAC Namemethane;4-methoxybutyl acetate
SMILESC.C.COCCCCOC(C)=O
InChIInChI=1S/C7H14O3.2CH4/c1-7(8)10-6-4-3-5-9-2;;/h3-6H2,1-2H3;2*1H4
InChIKeyRMTHJJOKSOHWPJ-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87784419
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
cyclopropane;2-methoxyethyl acetate
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6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
2-hydroxyethyl acetate;2-methoxyethyl acetate
CID 159506787
copper;4-hydroxybutyl acetate
CID 174883849
3-methoxypropyl acetate;propan-2-one;yttrium
CID 58402462
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
1,2-dimethoxyethane;ethyl acetate
CID 87198031
8-sulfanyloctyl acetate
CID 19068319
alumane;hexyl acetate
CID 174832794
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxybutyl acetate?
The IUPAC name of methane;4-methoxybutyl acetate (CID 160669604) is methane;4-methoxybutyl acetate.
What is the SMILES notation for methane;4-methoxybutyl acetate?
The canonical SMILES for methane;4-methoxybutyl acetate is C.C.COCCCCOC(C)=O.
What is the InChIKey of methane;4-methoxybutyl acetate?
The InChIKey is RMTHJJOKSOHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.2CH4/c1-7(8)10-6-4-3-5-9-2;;/h3-6H2,1-2H3;2*1H4.
What are the key properties of methane;4-methoxybutyl acetate?
methane;4-methoxybutyl acetate has a molecular weight of 178.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxybutyl acetate is sourced from PubChem (CID 160669604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).