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

C12H18O3 — CID 134981928

IUPAC(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
SMILESCC/C=C/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-10(13)11-9-14-12(2,3)15-11/h5-8,11H,4,9H2,1-3H3/b6-5+,8-7+
InChIKeyQWUPJOWZFLAIIJ-BSWSSELBSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds4

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

(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one (PubChem CID 134981928) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
PubChem CID134981928
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
SMILESCC/C=C/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-10(13)11-9-14-12(2,3)15-11/h5-8,11H,4,9H2,1-3H3/b6-5+,8-7+
InChIKeyQWUPJOWZFLAIIJ-BSWSSELBSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
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
(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
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hexa-2,4-dien-1-one
CID 11041673
(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)hepta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one (CID 134981928) is (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one is CC/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)hepta-2,4-dien-1-one?
The InChIKey is QWUPJOWZFLAIIJ-BSWSSELBSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-7-8-10(13)11-9-14-12(2,3)15-11/h5-8,11H,4,9H2,1-3H3/b6-5+,8-7+.
What are the key properties of (2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one?
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.23, 4 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)hepta-2,4-dien-1-one is sourced from PubChem (CID 134981928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).