butyl 8-methoxyoctanoate

C13H26O3 — CID 155647547

IUPACbutyl 8-methoxyoctanoate
SMILESCCCCOC(=O)CCCCCCCOC
InChIInChI=1S/C13H26O3/c1-3-4-12-16-13(14)10-8-6-5-7-9-11-15-2/h3-12H2,1-2H3
InChIKeyFVTKWHUTUIOJOC-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.32
Rot. Bonds11

About butyl 8-methoxyoctanoate

butyl 8-methoxyoctanoate (PubChem CID 155647547) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is butyl 8-methoxyoctanoate.

Molecular Properties

Compound Namebutyl 8-methoxyoctanoate
PubChem CID155647547
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namebutyl 8-methoxyoctanoate
SMILESCCCCOC(=O)CCCCCCCOC
InChIInChI=1S/C13H26O3/c1-3-4-12-16-13(14)10-8-6-5-7-9-11-15-2/h3-12H2,1-2H3
InChIKeyFVTKWHUTUIOJOC-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.32
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

heptyl 6-methoxyhexanoate
CID 134561585
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
dibutyl heptadecanedioate
CID 87117348
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
2-methoxyethyl octanoate
CID 14009347
butyl pentacosanoate
CID 54548273
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349

Frequently Asked Questions

What is the IUPAC name of butyl 8-methoxyoctanoate?
The IUPAC name of butyl 8-methoxyoctanoate (CID 155647547) is butyl 8-methoxyoctanoate.
What is the SMILES notation for butyl 8-methoxyoctanoate?
The canonical SMILES for butyl 8-methoxyoctanoate is CCCCOC(=O)CCCCCCCOC.
What is the InChIKey of butyl 8-methoxyoctanoate?
The InChIKey is FVTKWHUTUIOJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-4-12-16-13(14)10-8-6-5-7-9-11-15-2/h3-12H2,1-2H3.
What are the key properties of butyl 8-methoxyoctanoate?
butyl 8-methoxyoctanoate has a molecular weight of 230.35 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-methoxyoctanoate is sourced from PubChem (CID 155647547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).