(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

C8H12O4 — CID 23563702

IUPAC(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESCC1(C)OC[C@H](/C=C/C(=O)O)O1
InChIInChI=1S/C8H12O4/c1-8(2)11-5-6(12-8)3-4-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)/b4-3+/t6-/m0/s1
InChIKeyVBSCJZLLOKWPEK-YUDCMIJISA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds2

About (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (PubChem CID 23563702) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
PubChem CID23563702
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESCC1(C)OC[C@H](/C=C/C(=O)O)O1
InChIInChI=1S/C8H12O4/c1-8(2)11-5-6(12-8)3-4-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)/b4-3+/t6-/m0/s1
InChIKeyVBSCJZLLOKWPEK-YUDCMIJISA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid with MolForge

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Related Compounds

(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
(5S)-5-(Acetyloxymethyl)-5H-furan-2-one
CID 10898935
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
(5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]furan-2-one
CID 11030721
(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylic acid
CID 14414094
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (CID 23563702) is (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is CC1(C)OC[C@H](/C=C/C(=O)O)O1.
What is the InChIKey of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The InChIKey is VBSCJZLLOKWPEK-YUDCMIJISA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)11-5-6(12-8)3-4-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)/b4-3+/t6-/m0/s1.
What are the key properties of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 23563702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).