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

C14H24O5 — CID 135037252

IUPAC(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
SMILESCCOC(OCC)C(=O)/C(C)=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O5/c1-6-16-13(17-7-2)12(15)10(3)8-11-9-18-14(4,5)19-11/h8,11,13H,6-7,9H2,1-5H3/b10-8+/t11-/m0/s1
InChIKeyOJUFJXZKWPRGFT-UQSGXBNBSA-N
MW272.34 g/mol
LogP2.05
Rot. Bonds7

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

(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one (PubChem CID 135037252) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
PubChem CID135037252
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
SMILESCCOC(OCC)C(=O)/C(C)=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O5/c1-6-16-13(17-7-2)12(15)10(3)8-11-9-18-14(4,5)19-11/h8,11,13H,6-7,9H2,1-5H3/b10-8+/t11-/m0/s1
InChIKeyOJUFJXZKWPRGFT-UQSGXBNBSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one (CID 135037252) is (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one is CCOC(OCC)C(=O)/C(C)=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one?
The InChIKey is OJUFJXZKWPRGFT-UQSGXBNBSA-N. The full InChI is InChI=1S/C14H24O5/c1-6-16-13(17-7-2)12(15)10(3)8-11-9-18-14(4,5)19-11/h8,11,13H,6-7,9H2,1-5H3/b10-8+/t11-/m0/s1.
What are the key properties of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one?
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one has a molecular weight of 272.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 135037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).