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

C13H26O3 — CID 158914224

IUPACethanol;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.CCO
InChIInChI=1S/C11H20O2.C2H6O/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3/h6,10H,3-5,7-9H2,1-2H3;3H,2H2,1H3
InChIKeyJHAJAWUMSDHSMM-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.07
Rot. Bonds7

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

ethanol;octan-3-yl prop-2-enoate (PubChem CID 158914224) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethanol;octan-3-yl prop-2-enoate.

Molecular Properties

Compound Nameethanol;octan-3-yl prop-2-enoate
PubChem CID158914224
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nameethanol;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.CCO
InChIInChI=1S/C11H20O2.C2H6O/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3/h6,10H,3-5,7-9H2,1-2H3;3H,2H2,1H3
InChIKeyJHAJAWUMSDHSMM-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
but-3-enoic acid;octan-3-yl prop-2-enoate
CID 174501721
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319

Frequently Asked Questions

What is the IUPAC name of ethanol;octan-3-yl prop-2-enoate?
The IUPAC name of ethanol;octan-3-yl prop-2-enoate (CID 158914224) is ethanol;octan-3-yl prop-2-enoate.
What is the SMILES notation for ethanol;octan-3-yl prop-2-enoate?
The canonical SMILES for ethanol;octan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCCC.CCO.
What is the InChIKey of ethanol;octan-3-yl prop-2-enoate?
The InChIKey is JHAJAWUMSDHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C2H6O/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3/h6,10H,3-5,7-9H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;octan-3-yl prop-2-enoate?
ethanol;octan-3-yl prop-2-enoate has a molecular weight of 230.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;octan-3-yl prop-2-enoate is sourced from PubChem (CID 158914224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).