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

C12H20O3 — CID 146020069

IUPAC(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one
SMILESCC1(C)OC[C@H](/C=C/C(=O)C(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-11(2,3)10(13)7-6-9-8-14-12(4,5)15-9/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1
InChIKeyFHJHWWCXRFKDFX-UCUJLANTSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds2

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

(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one (PubChem CID 146020069) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one
PubChem CID146020069
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one
SMILESCC1(C)OC[C@H](/C=C/C(=O)C(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-11(2,3)10(13)7-6-9-8-14-12(4,5)15-9/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1
InChIKeyFHJHWWCXRFKDFX-UCUJLANTSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
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 (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one (CID 146020069) is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one is CC1(C)OC[C@H](/C=C/C(=O)C(C)(C)C)O1.
What is the InChIKey of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one?
The InChIKey is FHJHWWCXRFKDFX-UCUJLANTSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)10(13)7-6-9-8-14-12(4,5)15-9/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1.
What are the key properties of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one?
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 2 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]-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 146020069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).