1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one

C9H12O3 — CID 131064467

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one
SMILESC=C=CC(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H12O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h5,8H,1,6H2,2-3H3/t8-/m0/s1
InChIKeyKRIHSGJLZAIPKA-QMMMGPOBSA-N
MW168.19 g/mol
LogP1.05
Rot. Bonds2

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

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one (PubChem CID 131064467) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one
PubChem CID131064467
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one
SMILESC=C=CC(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H12O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h5,8H,1,6H2,2-3H3/t8-/m0/s1
InChIKeyKRIHSGJLZAIPKA-QMMMGPOBSA-N
XLogP1.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.05
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]buta-2,3-dien-1-one?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one (CID 131064467) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one is C=C=CC(=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one?
The InChIKey is KRIHSGJLZAIPKA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-5-7(10)8-6-11-9(2,3)12-8/h5,8H,1,6H2,2-3H3/t8-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]buta-2,3-dien-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.05, 2 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]buta-2,3-dien-1-one is sourced from PubChem (CID 131064467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).