[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate

C9H14O5 — CID 141413960

IUPAC[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC1(C(O)O)CCCCO1
InChIInChI=1S/C9H14O5/c1-2-7(10)14-9(8(11)12)5-3-4-6-13-9/h2,8,11-12H,1,3-6H2
InChIKeySILHOFJKUNFYGR-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.08
Rot. Bonds3

About [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate

[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate (PubChem CID 141413960) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate
PubChem CID141413960
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC1(C(O)O)CCCCO1
InChIInChI=1S/C9H14O5/c1-2-7(10)14-9(8(11)12)5-3-4-6-13-9/h2,8,11-12H,1,3-6H2
InChIKeySILHOFJKUNFYGR-UHFFFAOYSA-N
XLogP-0.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
[2-[2-(2-prop-2-enoyloxyoxetan-2-yl)ethyl]oxetan-2-yl] prop-2-enoate
CID 175067757
(1-propylcyclononyl) prop-2-enoate
CID 141276110
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
CID 58183504
(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
[1-[2-(1-prop-2-enoyloxycyclohexyl)propan-2-yl]cyclohexyl] prop-2-enoate
CID 20502006
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid
CID 18172894
(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate
CID 150566359
(1-propan-2-ylcyclobutyl) prop-2-enoate
CID 141276089
[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate
CID 66663238
(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate?
The IUPAC name of [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate (CID 141413960) is [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate?
The canonical SMILES for [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate is C=CC(=O)OC1(C(O)O)CCCCO1.
What is the InChIKey of [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate?
The InChIKey is SILHOFJKUNFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-7(10)14-9(8(11)12)5-3-4-6-13-9/h2,8,11-12H,1,3-6H2.
What are the key properties of [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate?
[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate has a molecular weight of 202.21 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate is sourced from PubChem (CID 141413960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).