2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate

C16H28O5 — CID 88834573

IUPAC2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.C=CC(=O)OCCO
InChIInChI=1S/C11H20O2.C5H8O3/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-5(7)8-4-3-6/h6,10H,3-5,7-9H2,1-2H3;2,6H,1,3-4H2
InChIKeyAYKGXLTZNOTKJB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.78
Rot. Bonds10

About 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate

2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate (PubChem CID 88834573) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate
PubChem CID88834573
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.C=CC(=O)OCCO
InChIInChI=1S/C11H20O2.C5H8O3/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-5(7)8-4-3-6/h6,10H,3-5,7-9H2,1-2H3;2,6H,1,3-4H2
InChIKeyAYKGXLTZNOTKJB-UHFFFAOYSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate (CID 88834573) is 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCCC.C=CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate?
The InChIKey is AYKGXLTZNOTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C5H8O3/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-5(7)8-4-3-6/h6,10H,3-5,7-9H2,1-2H3;2,6H,1,3-4H2.
What are the key properties of 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate?
2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;octan-3-yl prop-2-enoate is sourced from PubChem (CID 88834573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).