oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate

C8H12O4 — CID 126699796

IUPACoxolan-3-yl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1CCOC1
InChIInChI=1S/C8H12O4/c1-6(4-9)8(10)12-7-2-3-11-5-7/h7,9H,1-5H2
InChIKeyZUSDRKUIJKJHKF-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds3

About oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate

oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 126699796) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameoxolan-3-yl 2-(hydroxymethyl)prop-2-enoate
PubChem CID126699796
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameoxolan-3-yl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1CCOC1
InChIInChI=1S/C8H12O4/c1-6(4-9)8(10)12-7-2-3-11-5-7/h7,9H,1-5H2
InChIKeyZUSDRKUIJKJHKF-UHFFFAOYSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-4-yl 2-methylidenepentanoate
CID 162744191
[(3R)-oxolan-3-yl] hydrogen carbonate
CID 67122885
oxolan-3-yl (2R)-2-amino-3-hydroxypropanoate
CID 80749674
(3-oxocyclopentyl) 2-(hydroxymethyl)prop-2-enoate
CID 167209928
[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate
CID 10857000
ethane;oxolan-3-yl N,N-dimethylcarbamate;propane
CID 144509155
oxolan-3-yl N-ethyl-N-methylcarbamate
CID 91397459
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
CID 11470107
oxolan-3-yl 2-amino-4-methylpentanoate
CID 63559458
oxolan-3-yl 1-aminocyclopropane-1-carboxylate
CID 65453525
[(3R)-oxolan-3-yl] 2-amino-2-methylpropanoate
CID 171836010
[(3R)-oxolan-3-yl] 3-methylbut-2-enoate
CID 130831266

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate (CID 126699796) is oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is ZUSDRKUIJKJHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(4-9)8(10)12-7-2-3-11-5-7/h7,9H,1-5H2.
What are the key properties of oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate?
oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 172.18 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 126699796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).