3-(3-pentoxypropyl)oxan-2-one

C13H24O3 — CID 143079835

IUPAC3-(3-pentoxypropyl)oxan-2-one
SMILESCCCCCOCCCC1CCCOC1=O
InChIInChI=1S/C13H24O3/c1-2-3-4-9-15-10-5-7-12-8-6-11-16-13(12)14/h12H,2-11H2,1H3
InChIKeyIDJMDVABEJKGEK-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.93
Rot. Bonds8

About 3-(3-pentoxypropyl)oxan-2-one

3-(3-pentoxypropyl)oxan-2-one (PubChem CID 143079835) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-(3-pentoxypropyl)oxan-2-one.

Molecular Properties

Compound Name3-(3-pentoxypropyl)oxan-2-one
PubChem CID143079835
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-(3-pentoxypropyl)oxan-2-one
SMILESCCCCCOCCCC1CCCOC1=O
InChIInChI=1S/C13H24O3/c1-2-3-4-9-15-10-5-7-12-8-6-11-16-13(12)14/h12H,2-11H2,1H3
InChIKeyIDJMDVABEJKGEK-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.93
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

3-butyloxan-2-one;ethane
CID 142135562
3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001
3-[3-(4-butylphenyl)propyl]oxan-2-one
CID 21247976
3-ethyloxepan-2-one
CID 22116783
3-(2-ethoxyethyl)oxolan-2-one
CID 165357092
oxepan-2-one;1-undecoxyundecane
CID 174792419
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934
11-(2-oxooxolan-3-yl)undecyl butanoate
CID 70573527
3-[6-(4-ethylphenyl)hexyl]oxan-2-one
CID 21248096
(3R)-3-octoxyoxolan-2-one
CID 67237543
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260
3-dodecyloxetan-2-one
CID 165020567

Frequently Asked Questions

What is the IUPAC name of 3-(3-pentoxypropyl)oxan-2-one?
The IUPAC name of 3-(3-pentoxypropyl)oxan-2-one (CID 143079835) is 3-(3-pentoxypropyl)oxan-2-one.
What is the SMILES notation for 3-(3-pentoxypropyl)oxan-2-one?
The canonical SMILES for 3-(3-pentoxypropyl)oxan-2-one is CCCCCOCCCC1CCCOC1=O.
What is the InChIKey of 3-(3-pentoxypropyl)oxan-2-one?
The InChIKey is IDJMDVABEJKGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-3-4-9-15-10-5-7-12-8-6-11-16-13(12)14/h12H,2-11H2,1H3.
What are the key properties of 3-(3-pentoxypropyl)oxan-2-one?
3-(3-pentoxypropyl)oxan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pentoxypropyl)oxan-2-one is sourced from PubChem (CID 143079835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).