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

C10H16O3 — CID 71352243

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
SMILESCCC(=O)C=C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O3/c1-4-8(11)5-6-9-7-12-10(2,3)13-9/h5-6,9H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyDTVYLYCFYXYFCT-VIFPVBQESA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds3

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

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one (PubChem CID 71352243) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
PubChem CID71352243
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
SMILESCCC(=O)C=C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O3/c1-4-8(11)5-6-9-7-12-10(2,3)13-9/h5-6,9H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyDTVYLYCFYXYFCT-VIFPVBQESA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one (CID 71352243) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one is CCC(=O)C=C[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one?
The InChIKey is DTVYLYCFYXYFCT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O3/c1-4-8(11)5-6-9-7-12-10(2,3)13-9/h5-6,9H,4,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one is sourced from PubChem (CID 71352243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).