(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one

C20H18O3 — CID 5387558

IUPAC(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)O/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C20H18O3/c1-20(2)22-17(13-15-9-5-3-6-10-15)19(21)18(23-20)14-16-11-7-4-8-12-16/h3-14H,1-2H3/b17-13-,18-14-
InChIKeyQGRDVHZIDHEPCR-JTFWXBGUSA-N
MW306.36 g/mol
LogP4.42
Rot. Bonds2

About (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one

(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 5387558) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID5387558
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)O/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C20H18O3/c1-20(2)22-17(13-15-9-5-3-6-10-15)19(21)18(23-20)14-16-11-7-4-8-12-16/h3-14H,1-2H3/b17-13-,18-14-
InChIKeyQGRDVHZIDHEPCR-JTFWXBGUSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one (CID 5387558) is (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one is CC1(C)O/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)O1.
What is the InChIKey of (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is QGRDVHZIDHEPCR-JTFWXBGUSA-N. The full InChI is InChI=1S/C20H18O3/c1-20(2)22-17(13-15-9-5-3-6-10-15)19(21)18(23-20)14-16-11-7-4-8-12-16/h3-14H,1-2H3/b17-13-,18-14-.
What are the key properties of (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one?
(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 306.36 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 5387558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).