4-(oxan-4-yl)butyl propanoate

C12H22O3 — CID 142409107

IUPAC4-(oxan-4-yl)butyl propanoate
SMILESCCC(=O)OCCCCC1CCOCC1
InChIInChI=1S/C12H22O3/c1-2-12(13)15-8-4-3-5-11-6-9-14-10-7-11/h11H,2-10H2,1H3
InChIKeyNPLRVVZIHDKHJQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.54
Rot. Bonds6

About 4-(oxan-4-yl)butyl propanoate

4-(oxan-4-yl)butyl propanoate (PubChem CID 142409107) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-(oxan-4-yl)butyl propanoate.

Molecular Properties

Compound Name4-(oxan-4-yl)butyl propanoate
PubChem CID142409107
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-(oxan-4-yl)butyl propanoate
SMILESCCC(=O)OCCCCC1CCOCC1
InChIInChI=1S/C12H22O3/c1-2-12(13)15-8-4-3-5-11-6-9-14-10-7-11/h11H,2-10H2,1H3
InChIKeyNPLRVVZIHDKHJQ-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

9-cyclopropylnonyl butanoate
CID 21445863
13-cyclopropyltridecyl pentanoate
CID 54121613
14-propanoyloxytetradecyl propanoate
CID 100931915
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
4-cycloheptylbutyl butanoate
CID 54174835
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
pentyl propanoate;hydrofluoride
CID 174645674
2-piperidin-4-ylethyl propanoate
CID 53408774
1-(oxan-4-yl)dodecan-5-one
CID 114192976
ethyl 5-(oxolan-3-yl)pentanoate
CID 142409094
8-[2-(oxan-4-yl)ethoxy]octanamide
CID 175975617

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)butyl propanoate?
The IUPAC name of 4-(oxan-4-yl)butyl propanoate (CID 142409107) is 4-(oxan-4-yl)butyl propanoate.
What is the SMILES notation for 4-(oxan-4-yl)butyl propanoate?
The canonical SMILES for 4-(oxan-4-yl)butyl propanoate is CCC(=O)OCCCCC1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)butyl propanoate?
The InChIKey is NPLRVVZIHDKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-12(13)15-8-4-3-5-11-6-9-14-10-7-11/h11H,2-10H2,1H3.
What are the key properties of 4-(oxan-4-yl)butyl propanoate?
4-(oxan-4-yl)butyl propanoate has a molecular weight of 214.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)butyl propanoate is sourced from PubChem (CID 142409107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).