1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

C9H14O3 — CID 46855131

IUPAC1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C9H14O3/c1-5-7(10)8-6(2)11-9(3,4)12-8/h5-6,8H,1H2,2-4H3/t6-,8+/m0/s1
InChIKeyMZVLXTHPNVHWBH-POYBYMJQSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (PubChem CID 46855131) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
PubChem CID46855131
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C9H14O3/c1-5-7(10)8-6(2)11-9(3,4)12-8/h5-6,8H,1H2,2-4H3/t6-,8+/m0/s1
InChIKeyMZVLXTHPNVHWBH-POYBYMJQSA-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 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (CID 46855131) is 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is C=CC(=O)[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The InChIKey is MZVLXTHPNVHWBH-POYBYMJQSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7(10)8-6(2)11-9(3,4)12-8/h5-6,8H,1H2,2-4H3/t6-,8+/m0/s1.
What are the key properties of 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-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 1-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 46855131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).