3-methoxybutyl nonanoate

C14H28O3 — CID 91752113

IUPAC3-methoxybutyl nonanoate
SMILESCCCCCCCCC(=O)OCCC(C)OC
InChIInChI=1S/C14H28O3/c1-4-5-6-7-8-9-10-14(15)17-12-11-13(2)16-3/h13H,4-12H2,1-3H3
InChIKeyQUGPMGAIYMDVFN-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.71
Rot. Bonds11

About 3-methoxybutyl nonanoate

3-methoxybutyl nonanoate (PubChem CID 91752113) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3-methoxybutyl nonanoate.

Molecular Properties

Compound Name3-methoxybutyl nonanoate
PubChem CID91752113
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3-methoxybutyl nonanoate
SMILESCCCCCCCCC(=O)OCCC(C)OC
InChIInChI=1S/C14H28O3/c1-4-5-6-7-8-9-10-14(15)17-12-11-13(2)16-3/h13H,4-12H2,1-3H3
InChIKeyQUGPMGAIYMDVFN-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.71
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

bis(3-methoxybutyl) pentanedioate
CID 91752160
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-chlorobutyl hexadecanoate
CID 10947996
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
3-methylpentyl dodecanoate
CID 102295141
3,3-dihydroxypropyl octanoate
CID 57097906
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
3-decyltridecyl octanoate
CID 177165156

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl nonanoate?
The IUPAC name of 3-methoxybutyl nonanoate (CID 91752113) is 3-methoxybutyl nonanoate.
What is the SMILES notation for 3-methoxybutyl nonanoate?
The canonical SMILES for 3-methoxybutyl nonanoate is CCCCCCCCC(=O)OCCC(C)OC.
What is the InChIKey of 3-methoxybutyl nonanoate?
The InChIKey is QUGPMGAIYMDVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-4-5-6-7-8-9-10-14(15)17-12-11-13(2)16-3/h13H,4-12H2,1-3H3.
What are the key properties of 3-methoxybutyl nonanoate?
3-methoxybutyl nonanoate has a molecular weight of 244.37 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl nonanoate is sourced from PubChem (CID 91752113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).