propanoyl 4-ethoxybutanoate

C9H16O4 — CID 174267345

IUPACpropanoyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OC(=O)CC
InChIInChI=1S/C9H16O4/c1-3-8(10)13-9(11)6-5-7-12-4-2/h3-7H2,1-2H3
InChIKeyXSSUWLPLYVQYQQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds6

About propanoyl 4-ethoxybutanoate

propanoyl 4-ethoxybutanoate (PubChem CID 174267345) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is propanoyl 4-ethoxybutanoate.

Molecular Properties

Compound Namepropanoyl 4-ethoxybutanoate
PubChem CID174267345
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namepropanoyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OC(=O)CC
InChIInChI=1S/C9H16O4/c1-3-8(10)13-9(11)6-5-7-12-4-2/h3-7H2,1-2H3
InChIKeyXSSUWLPLYVQYQQ-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoyl 4-ethoxybutanoate
CID 174272804
dipropanoyl butanedioate
CID 146216618
propanoyl 4-hydroxybutanoate
CID 88799917
5-ethoxypentaneperoxoic acid
CID 59169108
2-acetyloxyethyl 4-ethoxybutanoate
CID 23405564
octyl 4-ethoxybutanoate
CID 134561601
propan-2-yl 4-(2-ethoxyethoxy)butanoate
CID 121470224
propanoyl (113C)propanoate
CID 91179573
bis(3-ethoxypropyl) butanedioate
CID 101278689
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
1,9-diethoxynonan-5-one
CID 150666797
butanoyl 4-butanoyloxybutanoate
CID 88605153

Frequently Asked Questions

What is the IUPAC name of propanoyl 4-ethoxybutanoate?
The IUPAC name of propanoyl 4-ethoxybutanoate (CID 174267345) is propanoyl 4-ethoxybutanoate.
What is the SMILES notation for propanoyl 4-ethoxybutanoate?
The canonical SMILES for propanoyl 4-ethoxybutanoate is CCOCCCC(=O)OC(=O)CC.
What is the InChIKey of propanoyl 4-ethoxybutanoate?
The InChIKey is XSSUWLPLYVQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-8(10)13-9(11)6-5-7-12-4-2/h3-7H2,1-2H3.
What are the key properties of propanoyl 4-ethoxybutanoate?
propanoyl 4-ethoxybutanoate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 4-ethoxybutanoate is sourced from PubChem (CID 174267345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).