(1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one

C11H16O3 — CID 130305314

IUPAC(1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one
SMILESC=C(C)C(=O)/C(C)=C\C1(C)OCCO1
InChIInChI=1S/C11H16O3/c1-8(2)10(12)9(3)7-11(4)13-5-6-14-11/h7H,1,5-6H2,2-4H3/b9-7-
InChIKeyOSXBLIFTXKCOBV-CLFYSBASSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds3

About (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one

(1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one (PubChem CID 130305314) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one
PubChem CID130305314
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one
SMILESC=C(C)C(=O)/C(C)=C\C1(C)OCCO1
InChIInChI=1S/C11H16O3/c1-8(2)10(12)9(3)7-11(4)13-5-6-14-11/h7H,1,5-6H2,2-4H3/b9-7-
InChIKeyOSXBLIFTXKCOBV-CLFYSBASSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one (CID 130305314) is (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one is C=C(C)C(=O)/C(C)=C\C1(C)OCCO1.
What is the InChIKey of (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one?
The InChIKey is OSXBLIFTXKCOBV-CLFYSBASSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)10(12)9(3)7-11(4)13-5-6-14-11/h7H,1,5-6H2,2-4H3/b9-7-.
What are the key properties of (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one?
(1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 130305314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).