1-phenoxybutyl propanoate

C13H18O3 — CID 139884705

IUPAC1-phenoxybutyl propanoate
SMILESCCCC(OC(=O)CC)Oc1ccccc1
InChIInChI=1S/C13H18O3/c1-3-8-13(16-12(14)4-2)15-11-9-6-5-7-10-11/h5-7,9-10,13H,3-4,8H2,1-2H3
InChIKeyBOAJXUJXMJTEPY-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.14
Rot. Bonds6

About 1-phenoxybutyl propanoate

1-phenoxybutyl propanoate (PubChem CID 139884705) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-phenoxybutyl propanoate.

Molecular Properties

Compound Name1-phenoxybutyl propanoate
PubChem CID139884705
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-phenoxybutyl propanoate
SMILESCCCC(OC(=O)CC)Oc1ccccc1
InChIInChI=1S/C13H18O3/c1-3-8-13(16-12(14)4-2)15-11-9-6-5-7-10-11/h5-7,9-10,13H,3-4,8H2,1-2H3
InChIKeyBOAJXUJXMJTEPY-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 2-phenoxypentanoate
CID 59946136
1,3-diethoxypropane;1-phenoxybutoxybenzene
CID 175552729
diphenoxymethyl butanoate
CID 66798097
phenyl propanoate
CID 161258381
2-phenoxypentaneperoxoic acid
CID 18459699
[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride
CID 70578891
CID 161494205
CID 161494205
[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
2-propanoyloxypentyl benzoate
CID 142753434
(2R)-2-phenoxyhexanoic acid
CID 71401043
1-methoxydecoxybenzene
CID 24977925
1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene
CID 67580767

Frequently Asked Questions

What is the IUPAC name of 1-phenoxybutyl propanoate?
The IUPAC name of 1-phenoxybutyl propanoate (CID 139884705) is 1-phenoxybutyl propanoate.
What is the SMILES notation for 1-phenoxybutyl propanoate?
The canonical SMILES for 1-phenoxybutyl propanoate is CCCC(OC(=O)CC)Oc1ccccc1.
What is the InChIKey of 1-phenoxybutyl propanoate?
The InChIKey is BOAJXUJXMJTEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-8-13(16-12(14)4-2)15-11-9-6-5-7-10-11/h5-7,9-10,13H,3-4,8H2,1-2H3.
What are the key properties of 1-phenoxybutyl propanoate?
1-phenoxybutyl propanoate has a molecular weight of 222.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxybutyl propanoate is sourced from PubChem (CID 139884705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).