(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one

C13H22O3 — CID 14483007

IUPAC(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one
SMILESCCCC/C=C/C(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-8-11(14)9-12-10-15-13(2,3)16-12/h7-8,12H,4-6,9-10H2,1-3H3/b8-7+/t12-/m0/s1
InChIKeyZHELNRIDQDDWKV-GUOLPTJISA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds6

About (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one

(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one (PubChem CID 14483007) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one
PubChem CID14483007
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one
SMILESCCCC/C=C/C(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-8-11(14)9-12-10-15-13(2,3)16-12/h7-8,12H,4-6,9-10H2,1-3H3/b8-7+/t12-/m0/s1
InChIKeyZHELNRIDQDDWKV-GUOLPTJISA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate
CID 11658918
(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-3-en-2-one
CID 101504446
(E)-1-([1,3]dioxolan-2-yl)-hex-4-en-3-one
CID 14785733
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
CID 14865850
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one
CID 59885963
1-(2-Methoxy-2-methyl-1,3-dioxolan-4-yl)but-3-en-2-one
CID 139603147
(E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-2-enal
CID 143024890
6,7,7-Trimethoxy-7-silylhept-2-en-4-one
CID 174769907
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)octa-3,5,7-trien-2-one
CID 176040795
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-3-en-2-one
CID 359257
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-3-en-2-one
CID 5387044
(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one
CID 11106329

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one?
The IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one (CID 14483007) is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one.
What is the SMILES notation for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one?
The canonical SMILES for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one is CCCC/C=C/C(=O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one?
The InChIKey is ZHELNRIDQDDWKV-GUOLPTJISA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-8-11(14)9-12-10-15-13(2,3)16-12/h7-8,12H,4-6,9-10H2,1-3H3/b8-7+/t12-/m0/s1.
What are the key properties of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one?
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-3-en-2-one is sourced from PubChem (CID 14483007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).