3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid

C10H16O4 — CID 72960831

IUPAC3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESC=CC1OC(C)(C)OC1CCC(=O)O
InChIInChI=1S/C10H16O4/c1-4-7-8(5-6-9(11)12)14-10(2,3)13-7/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyVITSFURXRFGFGD-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.56
Rot. Bonds4

About 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid

3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid (PubChem CID 72960831) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
PubChem CID72960831
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESC=CC1OC(C)(C)OC1CCC(=O)O
InChIInChI=1S/C10H16O4/c1-4-7-8(5-6-9(11)12)14-10(2,3)13-7/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)
InChIKeyVITSFURXRFGFGD-UHFFFAOYSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932710
Ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 72741386
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
[(4S,5S)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11338910
Ctk1C7303
CID 11435582
(5s,6r)-5,6-Diacetoxyoct-7-enoic acid
CID 23730463
ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 45101603
(5R)-5-[(E,1R)-1-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
CID 134846911
(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
CID 134861995
ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10784296
[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11475442
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11788879

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
The IUPAC name of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid (CID 72960831) is 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
The canonical SMILES for 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid is C=CC1OC(C)(C)OC1CCC(=O)O.
What is the InChIKey of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
The InChIKey is VITSFURXRFGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7-8(5-6-9(11)12)14-10(2,3)13-7/h4,7-8H,1,5-6H2,2-3H3,(H,11,12).
What are the key properties of 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid is sourced from PubChem (CID 72960831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).