ethane-1,2-diol;hexyl prop-2-enoate

C11H22O4 — CID 87769837

IUPACethane-1,2-diol;hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC.OCCO
InChIInChI=1S/C9H16O2.C2H6O2/c1-3-5-6-7-8-11-9(10)4-2;3-1-2-4/h4H,2-3,5-8H2,1H3;3-4H,1-2H2
InChIKeyZFSTUHGSOMZOHI-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.27
Rot. Bonds7

About ethane-1,2-diol;hexyl prop-2-enoate

ethane-1,2-diol;hexyl prop-2-enoate (PubChem CID 87769837) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethane-1,2-diol;hexyl prop-2-enoate.

Molecular Properties

Compound Nameethane-1,2-diol;hexyl prop-2-enoate
PubChem CID87769837
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethane-1,2-diol;hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC.OCCO
InChIInChI=1S/C9H16O2.C2H6O2/c1-3-5-6-7-8-11-9(10)4-2;3-1-2-4/h4H,2-3,5-8H2,1H3;3-4H,1-2H2
InChIKeyZFSTUHGSOMZOHI-UHFFFAOYSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

decan-1-ol;decyl prop-2-enoate
CID 158001479
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
5-hexoxypentyl prop-2-enoate
CID 141336215

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;hexyl prop-2-enoate?
The IUPAC name of ethane-1,2-diol;hexyl prop-2-enoate (CID 87769837) is ethane-1,2-diol;hexyl prop-2-enoate.
What is the SMILES notation for ethane-1,2-diol;hexyl prop-2-enoate?
The canonical SMILES for ethane-1,2-diol;hexyl prop-2-enoate is C=CC(=O)OCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;hexyl prop-2-enoate?
The InChIKey is ZFSTUHGSOMZOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C2H6O2/c1-3-5-6-7-8-11-9(10)4-2;3-1-2-4/h4H,2-3,5-8H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;hexyl prop-2-enoate?
ethane-1,2-diol;hexyl prop-2-enoate has a molecular weight of 218.29 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;hexyl prop-2-enoate is sourced from PubChem (CID 87769837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).