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

C9H14O3 — CID 10942866

IUPAC(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
SMILESCC(=O)/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-7(10)4-5-8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b5-4-/t8-/m0/s1
InChIKeyWPJBEGFZPUJVIK-LGYSABEFSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

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

(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one (PubChem CID 10942866) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
PubChem CID10942866
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
SMILESCC(=O)/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-7(10)4-5-8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b5-4-/t8-/m0/s1
InChIKeyWPJBEGFZPUJVIK-LGYSABEFSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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 (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The IUPAC name of (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one (CID 10942866) is (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The canonical SMILES for (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one is CC(=O)/C=C\[C@H]1COC(C)(C)O1.
What is the InChIKey of (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The InChIKey is WPJBEGFZPUJVIK-LGYSABEFSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)4-5-8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b5-4-/t8-/m0/s1.
What are the key properties of (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one is sourced from PubChem (CID 10942866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).