4-hydroxy-4-pentyl-1,3-dioxetan-2-one

C7H12O4 — CID 142638506

IUPAC4-hydroxy-4-pentyl-1,3-dioxetan-2-one
SMILESCCCCCC1(O)OC(=O)O1
InChIInChI=1S/C7H12O4/c1-2-3-4-5-7(9)10-6(8)11-7/h9H,2-5H2,1H3
InChIKeyKIVPWUUHFLOMMA-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.38
Rot. Bonds4

About 4-hydroxy-4-pentyl-1,3-dioxetan-2-one

4-hydroxy-4-pentyl-1,3-dioxetan-2-one (PubChem CID 142638506) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-hydroxy-4-pentyl-1,3-dioxetan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-pentyl-1,3-dioxetan-2-one
PubChem CID142638506
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-hydroxy-4-pentyl-1,3-dioxetan-2-one
SMILESCCCCCC1(O)OC(=O)O1
InChIInChI=1S/C7H12O4/c1-2-3-4-5-7(9)10-6(8)11-7/h9H,2-5H2,1H3
InChIKeyKIVPWUUHFLOMMA-UHFFFAOYSA-N
XLogP1.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione
CID 142473264
2-hydroxy-2-(5-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 142473267
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
CID 139791197
2-hydroxy-2-propyl-1,3-dioxonane-4,9-dione
CID 139642366
5-methylidene-2,2-dipentyl-1,3-dioxane-4,6-dione
CID 139694653
5-hexyl-5-hydroxy-4-methoxyfuran-2-one
CID 11435840
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-pentyl-1,3-dioxetan-2-one?
The IUPAC name of 4-hydroxy-4-pentyl-1,3-dioxetan-2-one (CID 142638506) is 4-hydroxy-4-pentyl-1,3-dioxetan-2-one.
What is the SMILES notation for 4-hydroxy-4-pentyl-1,3-dioxetan-2-one?
The canonical SMILES for 4-hydroxy-4-pentyl-1,3-dioxetan-2-one is CCCCCC1(O)OC(=O)O1.
What is the InChIKey of 4-hydroxy-4-pentyl-1,3-dioxetan-2-one?
The InChIKey is KIVPWUUHFLOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-3-4-5-7(9)10-6(8)11-7/h9H,2-5H2,1H3.
What are the key properties of 4-hydroxy-4-pentyl-1,3-dioxetan-2-one?
4-hydroxy-4-pentyl-1,3-dioxetan-2-one has a molecular weight of 160.17 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pentyl-1,3-dioxetan-2-one is sourced from PubChem (CID 142638506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).