2-(1,4-dioxan-2-yl)prop-2-enoic acid

C7H10O4 — CID 19891795

IUPAC2-(1,4-dioxan-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1COCCO1
InChIInChI=1S/C7H10O4/c1-5(7(8)9)6-4-10-2-3-11-6/h6H,1-4H2,(H,8,9)
InChIKeyFOGKICPWXZSDOB-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.04
Rot. Bonds2

About 2-(1,4-dioxan-2-yl)prop-2-enoic acid

2-(1,4-dioxan-2-yl)prop-2-enoic acid (PubChem CID 19891795) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)prop-2-enoic acid
PubChem CID19891795
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-(1,4-dioxan-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1COCCO1
InChIInChI=1S/C7H10O4/c1-5(7(8)9)6-4-10-2-3-11-6/h6H,1-4H2,(H,8,9)
InChIKeyFOGKICPWXZSDOB-UHFFFAOYSA-N
XLogP0.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.04
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-prop-1-en-2-yl-1,4-dioxane
CID 178036695
2-(1-chloroethenyl)-1,4-dioxane;hydron
CID 174261802
2-morpholin-2-ylprop-2-enoic acid
CID 175579148
cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid
CID 157475358
cycloheptyl(1,4-dioxan-2-yl)methanone
CID 115875404
2,3-dihydrofuran-5-yl(1,4-dioxan-2-yl)methanone
CID 102652763
N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide
CID 80658716
N-methoxy-1,4-dioxane-2-carboxamide
CID 60756146
2-(oxan-4-yl)prop-2-enoic acid
CID 66717552
2-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]acetic acid
CID 60825516
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(1,4-dioxan-2-yl)prop-2-enoic acid (CID 19891795) is 2-(1,4-dioxan-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)prop-2-enoic acid?
The InChIKey is FOGKICPWXZSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(7(8)9)6-4-10-2-3-11-6/h6H,1-4H2,(H,8,9).
What are the key properties of 2-(1,4-dioxan-2-yl)prop-2-enoic acid?
2-(1,4-dioxan-2-yl)prop-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 19891795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).