4-propanoyloxybutyl propanoate

C10H17O4+ — CID 58069301

IUPAC4-propanoyloxybutyl propanoate
SMILES[CH2+]CC(=O)OCCCCOC(=O)CC
InChIInChI=1S/C10H17O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h1,3-8H2,2H3/q+1
InChIKeyWVEXAUHGAZMHDC-UHFFFAOYSA-N
MW201.24 g/mol
LogP1.49
Rot. Bonds7

About 4-propanoyloxybutyl propanoate

4-propanoyloxybutyl propanoate (PubChem CID 58069301) has the molecular formula C10H17O4+ and a molecular weight of 201.24 g/mol. Its IUPAC name is 4-propanoyloxybutyl propanoate.

Molecular Properties

Compound Name4-propanoyloxybutyl propanoate
PubChem CID58069301
Molecular FormulaC10H17O4+
Molecular Weight201.24 g/mol
Exact Mass201.11
IUPAC Name4-propanoyloxybutyl propanoate
SMILES[CH2+]CC(=O)OCCCCOC(=O)CC
InChIInChI=1S/C10H17O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h1,3-8H2,2H3/q+1
InChIKeyWVEXAUHGAZMHDC-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-propanoyloxytetradecyl propanoate
CID 100931915
pentyl propanoate;hydrofluoride
CID 174645674
4-iodobutyl propanoate
CID 11780110
9-hydroxynonyl propanoate
CID 90020173
3-aminopropyl propanoate;hydrochloride
CID 91621397
octyl propanoate;propanoic acid
CID 87090257
6-isothiocyanatohexyl propanoate
CID 144983698
azane;dodecyl propanoate;propanoic acid
CID 87327250
butane-2,3-diol;pentyl propanoate
CID 21327819
butyl acetate;butyl propanoate
CID 146454532
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595

Frequently Asked Questions

What is the IUPAC name of 4-propanoyloxybutyl propanoate?
The IUPAC name of 4-propanoyloxybutyl propanoate (CID 58069301) is 4-propanoyloxybutyl propanoate.
What is the SMILES notation for 4-propanoyloxybutyl propanoate?
The canonical SMILES for 4-propanoyloxybutyl propanoate is [CH2+]CC(=O)OCCCCOC(=O)CC.
What is the InChIKey of 4-propanoyloxybutyl propanoate?
The InChIKey is WVEXAUHGAZMHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h1,3-8H2,2H3/q+1.
What are the key properties of 4-propanoyloxybutyl propanoate?
4-propanoyloxybutyl propanoate has a molecular weight of 201.24 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoyloxybutyl propanoate is sourced from PubChem (CID 58069301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).