(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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Related Compounds

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
(2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 11276964
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dien-1-ol
CID 11672787
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476

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).