3-octan-4-yloxycarbonylbut-3-enoate

C13H21O4- — CID 71360202

IUPAC3-octan-4-yloxycarbonylbut-3-enoate
SMILESC=C(CC(=O)[O-])C(=O)OC(CCC)CCCC
InChIInChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h11H,3-9H2,1-2H3,(H,14,15)/p-1
InChIKeyGIRJEIMINMHXQS-UHFFFAOYSA-M
MW241.31 g/mol
LogP1.58
Rot. Bonds9

About 3-octan-4-yloxycarbonylbut-3-enoate

3-octan-4-yloxycarbonylbut-3-enoate (PubChem CID 71360202) has the molecular formula C13H21O4- and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-octan-4-yloxycarbonylbut-3-enoate.

Molecular Properties

Compound Name3-octan-4-yloxycarbonylbut-3-enoate
PubChem CID71360202
Molecular FormulaC13H21O4-
Molecular Weight241.31 g/mol
Exact Mass241.14
IUPAC Name3-octan-4-yloxycarbonylbut-3-enoate
SMILESC=C(CC(=O)[O-])C(=O)OC(CCC)CCCC
InChIInChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h11H,3-9H2,1-2H3,(H,14,15)/p-1
InChIKeyGIRJEIMINMHXQS-UHFFFAOYSA-M
XLogP1.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octan-4-yloxycarbonylbut-3-enoate?
The IUPAC name of 3-octan-4-yloxycarbonylbut-3-enoate (CID 71360202) is 3-octan-4-yloxycarbonylbut-3-enoate.
What is the SMILES notation for 3-octan-4-yloxycarbonylbut-3-enoate?
The canonical SMILES for 3-octan-4-yloxycarbonylbut-3-enoate is C=C(CC(=O)[O-])C(=O)OC(CCC)CCCC.
What is the InChIKey of 3-octan-4-yloxycarbonylbut-3-enoate?
The InChIKey is GIRJEIMINMHXQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22O4/c1-4-6-8-11(7-5-2)17-13(16)10(3)9-12(14)15/h11H,3-9H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 3-octan-4-yloxycarbonylbut-3-enoate?
3-octan-4-yloxycarbonylbut-3-enoate has a molecular weight of 241.31 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-4-yloxycarbonylbut-3-enoate is sourced from PubChem (CID 71360202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).