4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate

C11H18O5 — CID 174660347

IUPAC4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
SMILESCC(=CC1OC1CO)C(=O)OCCCCO
InChIInChI=1S/C11H18O5/c1-8(6-9-10(7-13)16-9)11(14)15-5-3-2-4-12/h6,9-10,12-13H,2-5,7H2,1H3
InChIKeyRBLKHYPJRWHLOP-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.01
Rot. Bonds7

About 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate

4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate (PubChem CID 174660347) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
PubChem CID174660347
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
SMILESCC(=CC1OC1CO)C(=O)OCCCCO
InChIInChI=1S/C11H18O5/c1-8(6-9-10(7-13)16-9)11(14)15-5-3-2-4-12/h6,9-10,12-13H,2-5,7H2,1H3
InChIKeyRBLKHYPJRWHLOP-UHFFFAOYSA-N
XLogP0.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
CID 173246012
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
butyl 2-methyl-3-[3-(prop-2-enoyloxymethyl)oxiran-2-yl]prop-2-enoate
CID 173441183
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
CID 90892829
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
copper;4-hydroxybutyl acetate
CID 174883849
2-(3-hydroxypropoxy)ethyl 2-methylbut-2-enoate
CID 91611990

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate?
The IUPAC name of 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate (CID 174660347) is 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate is CC(=CC1OC1CO)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate?
The InChIKey is RBLKHYPJRWHLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(6-9-10(7-13)16-9)11(14)15-5-3-2-4-12/h6,9-10,12-13H,2-5,7H2,1H3.
What are the key properties of 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate?
4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 174660347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).