(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate

C18H24O6 — CID 15034748

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
SMILESCC1(C)OCC(COC(=O)CCc2ccc(OCC3CO3)cc2)O1
InChIInChI=1S/C18H24O6/c1-18(2)23-12-16(24-18)11-22-17(19)8-5-13-3-6-14(7-4-13)20-9-15-10-21-15/h3-4,6-7,15-16H,5,8-12H2,1-2H3
InChIKeyKRWYNMRVFUJBLH-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.09
Rot. Bonds8

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate (PubChem CID 15034748) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
PubChem CID15034748
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
SMILESCC1(C)OCC(COC(=O)CCc2ccc(OCC3CO3)cc2)O1
InChIInChI=1S/C18H24O6/c1-18(2)23-12-16(24-18)11-22-17(19)8-5-13-3-6-14(7-4-13)20-9-15-10-21-15/h3-4,6-7,15-16H,5,8-12H2,1-2H3
InChIKeyKRWYNMRVFUJBLH-UHFFFAOYSA-N
XLogP2.09
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate (CID 15034748) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate is CC1(C)OCC(COC(=O)CCc2ccc(OCC3CO3)cc2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate?
The InChIKey is KRWYNMRVFUJBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-18(2)23-12-16(24-18)11-22-17(19)8-5-13-3-6-14(7-4-13)20-9-15-10-21-15/h3-4,6-7,15-16H,5,8-12H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate has a molecular weight of 336.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 15034748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).