propyl 4-(oxan-2-yl)butanoate

C12H22O3 — CID 142409064

IUPACpropyl 4-(oxan-2-yl)butanoate
SMILESCCCOC(=O)CCCC1CCCCO1
InChIInChI=1S/C12H22O3/c1-2-9-15-12(13)8-5-7-11-6-3-4-10-14-11/h11H,2-10H2,1H3
InChIKeyGAFAGSQUNYMNRZ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds6

About propyl 4-(oxan-2-yl)butanoate

propyl 4-(oxan-2-yl)butanoate (PubChem CID 142409064) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is propyl 4-(oxan-2-yl)butanoate.

Molecular Properties

Compound Namepropyl 4-(oxan-2-yl)butanoate
PubChem CID142409064
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namepropyl 4-(oxan-2-yl)butanoate
SMILESCCCOC(=O)CCCC1CCCCO1
InChIInChI=1S/C12H22O3/c1-2-9-15-12(13)8-5-7-11-6-3-4-10-14-11/h11H,2-10H2,1H3
InChIKeyGAFAGSQUNYMNRZ-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
5-(oxan-2-yl)pentyl acetate
CID 66871710
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
1-(oxolan-2-yl)undecan-4-one
CID 114976697
propyl 3-cyclopentylpropanoate
CID 43389546
3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
CID 78863605

Frequently Asked Questions

What is the IUPAC name of propyl 4-(oxan-2-yl)butanoate?
The IUPAC name of propyl 4-(oxan-2-yl)butanoate (CID 142409064) is propyl 4-(oxan-2-yl)butanoate.
What is the SMILES notation for propyl 4-(oxan-2-yl)butanoate?
The canonical SMILES for propyl 4-(oxan-2-yl)butanoate is CCCOC(=O)CCCC1CCCCO1.
What is the InChIKey of propyl 4-(oxan-2-yl)butanoate?
The InChIKey is GAFAGSQUNYMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-9-15-12(13)8-5-7-11-6-3-4-10-14-11/h11H,2-10H2,1H3.
What are the key properties of propyl 4-(oxan-2-yl)butanoate?
propyl 4-(oxan-2-yl)butanoate has a molecular weight of 214.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(oxan-2-yl)butanoate is sourced from PubChem (CID 142409064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).