ethyl (E)-3-ethynylhex-2-enoate

C10H14O2 — CID 87997938

IUPACethyl (E)-3-ethynylhex-2-enoate
SMILESC#C/C(=C/C(=O)OCC)CCC
InChIInChI=1S/C10H14O2/c1-4-7-9(5-2)8-10(11)12-6-3/h2,8H,4,6-7H2,1,3H3/b9-8-
InChIKeySRIHHPULELFNMP-HJWRWDBZSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds4

About ethyl (E)-3-ethynylhex-2-enoate

ethyl (E)-3-ethynylhex-2-enoate (PubChem CID 87997938) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethyl (E)-3-ethynylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethynylhex-2-enoate
PubChem CID87997938
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethyl (E)-3-ethynylhex-2-enoate
SMILESC#C/C(=C/C(=O)OCC)CCC
InChIInChI=1S/C10H14O2/c1-4-7-9(5-2)8-10(11)12-6-3/h2,8H,4,6-7H2,1,3H3/b9-8-
InChIKeySRIHHPULELFNMP-HJWRWDBZSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (E)-3-ethynylhex-2-enoate?
The IUPAC name of ethyl (E)-3-ethynylhex-2-enoate (CID 87997938) is ethyl (E)-3-ethynylhex-2-enoate.
What is the SMILES notation for ethyl (E)-3-ethynylhex-2-enoate?
The canonical SMILES for ethyl (E)-3-ethynylhex-2-enoate is C#C/C(=C/C(=O)OCC)CCC.
What is the InChIKey of ethyl (E)-3-ethynylhex-2-enoate?
The InChIKey is SRIHHPULELFNMP-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-7-9(5-2)8-10(11)12-6-3/h2,8H,4,6-7H2,1,3H3/b9-8-.
What are the key properties of ethyl (E)-3-ethynylhex-2-enoate?
ethyl (E)-3-ethynylhex-2-enoate has a molecular weight of 166.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethynylhex-2-enoate is sourced from PubChem (CID 87997938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).