(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one

C11H16O3 — CID 11041673

IUPAC(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C11H16O3/c1-4-5-6-7-9(12)10-8-13-11(2,3)14-10/h4-7,10H,8H2,1-3H3/b5-4+,7-6+
InChIKeyLUNIAYNJRPWSDP-YTXTXJHMSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds3

About (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one (PubChem CID 11041673) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one
PubChem CID11041673
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C11H16O3/c1-4-5-6-7-9(12)10-8-13-11(2,3)14-10/h4-7,10H,8H2,1-3H3/b5-4+,7-6+
InChIKeyLUNIAYNJRPWSDP-YTXTXJHMSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
CID 134981928
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one
CID 59885963
2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 85144647
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-en-1-one
CID 123536854
1-(2-Ethyl-4-methyl-1,3-dioxolan-2-yl)but-2-en-1-one
CID 174057372
4-But-2-enoyl-1,3-dioxolane-2-carbaldehyde
CID 174502297
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)octa-3,5,7-trien-2-one
CID 176040795
(3aR,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10442078
methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate
CID 10704531
(R)-1-(2,2-Dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
CID 11182737

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one (CID 11041673) is (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)C1COC(C)(C)O1.
What is the InChIKey of (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one?
The InChIKey is LUNIAYNJRPWSDP-YTXTXJHMSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-7-9(12)10-8-13-11(2,3)14-10/h4-7,10H,8H2,1-3H3/b5-4+,7-6+.
What are the key properties of (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-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 (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 11041673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).