(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one

C9H14O4 — CID 10773890

IUPAC(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-4-6(10)8(11)7-5-12-9(2,3)13-7/h4,7-8,11H,1,5H2,2-3H3/t7-,8+/m1/s1
InChIKeyCIKPUGJYYKNCTG-SFYZADRCSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds3

About (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one

(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one (PubChem CID 10773890) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
PubChem CID10773890
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-4-6(10)8(11)7-5-12-9(2,3)13-7/h4,7-8,11H,1,5H2,2-3H3/t7-,8+/m1/s1
InChIKeyCIKPUGJYYKNCTG-SFYZADRCSA-N
XLogP0.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one (CID 10773890) is (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one is C=CC(=O)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one?
The InChIKey is CIKPUGJYYKNCTG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6(10)8(11)7-5-12-9(2,3)13-7/h4,7-8,11H,1,5H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one?
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 10773890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).