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

C8H12O4 — CID 130618067

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5(7(9)10)6-4-11-8(2,3)12-6/h6H,1,4H2,2-3H3,(H,9,10)/t6-/m1/s1
InChIKeyAPXCNLZAUXSRMY-ZCFIWIBFSA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds2

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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (PubChem CID 130618067) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
PubChem CID130618067
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5(7(9)10)6-4-11-8(2,3)12-6/h6H,1,4H2,2-3H3,(H,9,10)/t6-/m1/s1
InChIKeyAPXCNLZAUXSRMY-ZCFIWIBFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (CID 130618067) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The InChIKey is APXCNLZAUXSRMY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(7(9)10)6-4-11-8(2,3)12-6/h6H,1,4H2,2-3H3,(H,9,10)/t6-/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
2-[(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 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130618067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).