4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate

C18H26O8-2 — CID 18359664

IUPAC4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate
SMILESC/C=C(\C)C(=O)[O-].C=C(CC1CO1)C(=O)[O-].C=CC(=O)OCCCCO
InChIInChI=1S/C7H12O3.C6H8O3.C5H8O2/c1-2-7(9)10-6-4-3-5-8;1-4(6(7)8)2-5-3-9-5;1-3-4(2)5(6)7/h2,8H,1,3-6H2;5H,1-3H2,(H,7,8);3H,1-2H3,(H,6,7)/p-2/b;;4-3+
InChIKeyXHOVCKBYAHUZRD-VJJINTEWSA-L
MW370.40 g/mol
LogP-0.73
Rot. Bonds9

About 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate

4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate (PubChem CID 18359664) has the molecular formula C18H26O8-2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate
PubChem CID18359664
Molecular FormulaC18H26O8-2
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate
SMILESC/C=C(\C)C(=O)[O-].C=C(CC1CO1)C(=O)[O-].C=CC(=O)OCCCCO
InChIInChI=1S/C7H12O3.C6H8O3.C5H8O2/c1-2-7(9)10-6-4-3-5-8;1-4(6(7)8)2-5-3-9-5;1-3-4(2)5(6)7/h2,8H,1,3-6H2;5H,1-3H2,(H,7,8);3H,1-2H3,(H,6,7)/p-2/b;;4-3+
InChIKeyXHOVCKBYAHUZRD-VJJINTEWSA-L
XLogP-0.73
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
CID 175434098
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
decan-1-ol;decyl prop-2-enoate
CID 158001479
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate?
The IUPAC name of 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate (CID 18359664) is 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate?
The canonical SMILES for 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate is C/C=C(\C)C(=O)[O-].C=C(CC1CO1)C(=O)[O-].C=CC(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate?
The InChIKey is XHOVCKBYAHUZRD-VJJINTEWSA-L. The full InChI is InChI=1S/C7H12O3.C6H8O3.C5H8O2/c1-2-7(9)10-6-4-3-5-8;1-4(6(7)8)2-5-3-9-5;1-3-4(2)5(6)7/h2,8H,1,3-6H2;5H,1-3H2,(H,7,8);3H,1-2H3,(H,6,7)/p-2/b;;4-3+.
What are the key properties of 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate?
4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate has a molecular weight of 370.40 g/mol, XLogP of -0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl prop-2-enoate;(E)-2-methylbut-2-enoate;2-(oxiran-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 18359664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).