4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one

C25H26O6 — CID 159320566

IUPAC4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one
SMILESC=C(c1ccccc1)C1COC(=O)O1.CC=C(c1ccccc1)C1OC(=O)OC1(C)C
InChIInChI=1S/C14H16O3.C11H10O3/c1-4-11(10-8-6-5-7-9-10)12-14(2,3)17-13(15)16-12;1-8(9-5-3-2-4-6-9)10-7-13-11(12)14-10/h4-9,12H,1-3H3;2-6,10H,1,7H2
InChIKeyLDSACWCWHAVITL-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.64
Rot. Bonds4

About 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one

4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one (PubChem CID 159320566) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one
PubChem CID159320566
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one
SMILESC=C(c1ccccc1)C1COC(=O)O1.CC=C(c1ccccc1)C1OC(=O)OC1(C)C
InChIInChI=1S/C14H16O3.C11H10O3/c1-4-11(10-8-6-5-7-9-10)12-14(2,3)17-13(15)16-12;1-8(9-5-3-2-4-6-9)10-7-13-11(12)14-10/h4-9,12H,1-3H3;2-6,10H,1,7H2
InChIKeyLDSACWCWHAVITL-UHFFFAOYSA-N
XLogP5.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one?
The IUPAC name of 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one (CID 159320566) is 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one is C=C(c1ccccc1)C1COC(=O)O1.CC=C(c1ccccc1)C1OC(=O)OC1(C)C.
What is the InChIKey of 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one?
The InChIKey is LDSACWCWHAVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3.C11H10O3/c1-4-11(10-8-6-5-7-9-10)12-14(2,3)17-13(15)16-12;1-8(9-5-3-2-4-6-9)10-7-13-11(12)14-10/h4-9,12H,1-3H3;2-6,10H,1,7H2.
What are the key properties of 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one?
4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one has a molecular weight of 422.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(1-phenylprop-1-enyl)-1,3-dioxolan-2-one;4-(1-phenylethenyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 159320566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).