(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one

C13H20O3 — CID 10900256

IUPAC(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one
SMILESC/C=C/C=C/C(=O)CC1CCOC(C)(C)O1
InChIInChI=1S/C13H20O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-7,12H,8-10H2,1-3H3/b5-4+,7-6+
InChIKeyADBFNEHLTHKKER-YTXTXJHMSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds4

About (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one

(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one (PubChem CID 10900256) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one
PubChem CID10900256
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one
SMILESC/C=C/C=C/C(=O)CC1CCOC(C)(C)O1
InChIInChI=1S/C13H20O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-7,12H,8-10H2,1-3H3/b5-4+,7-6+
InChIKeyADBFNEHLTHKKER-YTXTXJHMSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one (CID 10900256) is (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one is C/C=C/C=C/C(=O)CC1CCOC(C)(C)O1.
What is the InChIKey of (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one?
The InChIKey is ADBFNEHLTHKKER-YTXTXJHMSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-7,12H,8-10H2,1-3H3/b5-4+,7-6+.
What are the key properties of (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one?
(3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hepta-3,5-dien-2-one is sourced from PubChem (CID 10900256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).