but-3-enoic acid;octan-3-yl prop-2-enoate

C15H26O4 — CID 174501721

IUPACbut-3-enoic acid;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.C=CCC(=O)O
InChIInChI=1S/C11H20O2.C4H6O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3-4(5)6/h6,10H,3-5,7-9H2,1-2H3;2H,1,3H2,(H,5,6)
InChIKeyKAYGRESHUQXGNS-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.72
Rot. Bonds9

About but-3-enoic acid;octan-3-yl prop-2-enoate

but-3-enoic acid;octan-3-yl prop-2-enoate (PubChem CID 174501721) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is but-3-enoic acid;octan-3-yl prop-2-enoate.

Molecular Properties

Compound Namebut-3-enoic acid;octan-3-yl prop-2-enoate
PubChem CID174501721
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namebut-3-enoic acid;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.C=CCC(=O)O
InChIInChI=1S/C11H20O2.C4H6O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3-4(5)6/h6,10H,3-5,7-9H2,1-2H3;2H,1,3H2,(H,5,6)
InChIKeyKAYGRESHUQXGNS-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
ethanol;octan-3-yl prop-2-enoate
CID 158914224
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
tridecan-5-yl prop-2-enoate
CID 141073146
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
pentadecan-4-yl prop-2-enoate
CID 543287
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715

Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;octan-3-yl prop-2-enoate?
The IUPAC name of but-3-enoic acid;octan-3-yl prop-2-enoate (CID 174501721) is but-3-enoic acid;octan-3-yl prop-2-enoate.
What is the SMILES notation for but-3-enoic acid;octan-3-yl prop-2-enoate?
The canonical SMILES for but-3-enoic acid;octan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCCC.C=CCC(=O)O.
What is the InChIKey of but-3-enoic acid;octan-3-yl prop-2-enoate?
The InChIKey is KAYGRESHUQXGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C4H6O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-2-3-4(5)6/h6,10H,3-5,7-9H2,1-2H3;2H,1,3H2,(H,5,6).
What are the key properties of but-3-enoic acid;octan-3-yl prop-2-enoate?
but-3-enoic acid;octan-3-yl prop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;octan-3-yl prop-2-enoate is sourced from PubChem (CID 174501721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).