(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid

C10H16O4 — CID 68635756

IUPAC(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C1COC(C)(C)O1
InChIInChI=1S/C10H16O4/c1-6(7(2)9(11)12)8-5-13-10(3,4)14-8/h8H,5H2,1-4H3,(H,11,12)/b7-6+
InChIKeyFSIABEXROFQCPU-VOTSOKGWSA-N
MW200.23 g/mol
LogP1.56
Rot. Bonds2

About (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid

(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid (PubChem CID 68635756) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
PubChem CID68635756
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C1COC(C)(C)O1
InChIInChI=1S/C10H16O4/c1-6(7(2)9(11)12)8-5-13-10(3,4)14-8/h8H,5H2,1-4H3,(H,11,12)/b7-6+
InChIKeyFSIABEXROFQCPU-VOTSOKGWSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-1-one
CID 130410565
(2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 11276964
(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
CID 59177998
2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
CID 21178118
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-diethyl-3-oxopropanamide
CID 23240176

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid (CID 68635756) is (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid is C/C(C(=O)O)=C(/C)C1COC(C)(C)O1.
What is the InChIKey of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid?
The InChIKey is FSIABEXROFQCPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O4/c1-6(7(2)9(11)12)8-5-13-10(3,4)14-8/h8H,5H2,1-4H3,(H,11,12)/b7-6+.
What are the key properties of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid?
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 68635756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).