3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione

C12H18O5 — CID 22898120

IUPAC3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione
SMILESCCC(C1OCCCO1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C12H18O5/c1-3-8(12-15-5-4-6-16-12)9-7(2)10(13)17-11(9)14/h7-9,12H,3-6H2,1-2H3
InChIKeyBYAPXWXRWDLBBS-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.11
Rot. Bonds3

About 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione

3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione (PubChem CID 22898120) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione
PubChem CID22898120
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione
SMILESCCC(C1OCCCO1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C12H18O5/c1-3-8(12-15-5-4-6-16-12)9-7(2)10(13)17-11(9)14/h7-9,12H,3-6H2,1-2H3
InChIKeyBYAPXWXRWDLBBS-UHFFFAOYSA-N
XLogP1.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione (CID 22898120) is 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione is CCC(C1OCCCO1)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione?
The InChIKey is BYAPXWXRWDLBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-8(12-15-5-4-6-16-12)9-7(2)10(13)17-11(9)14/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione?
3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione has a molecular weight of 242.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dioxan-2-yl)propyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 22898120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).