but-3-yn-2-yl (E)-hept-2-enoate

C11H16O2 — CID 91704695

IUPACbut-3-yn-2-yl (E)-hept-2-enoate
SMILESC#CC(C)OC(=O)/C=C/CCCC
InChIInChI=1S/C11H16O2/c1-4-6-7-8-9-11(12)13-10(3)5-2/h2,8-10H,4,6-7H2,1,3H3/b9-8+
InChIKeyFUEUMTYFGBILID-CMDGGOBGSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds5

About but-3-yn-2-yl (E)-hept-2-enoate

but-3-yn-2-yl (E)-hept-2-enoate (PubChem CID 91704695) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is but-3-yn-2-yl (E)-hept-2-enoate.

Molecular Properties

Compound Namebut-3-yn-2-yl (E)-hept-2-enoate
PubChem CID91704695
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namebut-3-yn-2-yl (E)-hept-2-enoate
SMILESC#CC(C)OC(=O)/C=C/CCCC
InChIInChI=1S/C11H16O2/c1-4-6-7-8-9-11(12)13-10(3)5-2/h2,8-10H,4,6-7H2,1,3H3/b9-8+
InChIKeyFUEUMTYFGBILID-CMDGGOBGSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl (E)-hept-2-enoate?
The IUPAC name of but-3-yn-2-yl (E)-hept-2-enoate (CID 91704695) is but-3-yn-2-yl (E)-hept-2-enoate.
What is the SMILES notation for but-3-yn-2-yl (E)-hept-2-enoate?
The canonical SMILES for but-3-yn-2-yl (E)-hept-2-enoate is C#CC(C)OC(=O)/C=C/CCCC.
What is the InChIKey of but-3-yn-2-yl (E)-hept-2-enoate?
The InChIKey is FUEUMTYFGBILID-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-6-7-8-9-11(12)13-10(3)5-2/h2,8-10H,4,6-7H2,1,3H3/b9-8+.
What are the key properties of but-3-yn-2-yl (E)-hept-2-enoate?
but-3-yn-2-yl (E)-hept-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl (E)-hept-2-enoate is sourced from PubChem (CID 91704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).