ethyl (Z)-3-methyloct-2-en-6-ynoate

C11H16O2 — CID 11412720

IUPACethyl (Z)-3-methyloct-2-en-6-ynoate
SMILESCC#CCC/C(C)=C\C(=O)OCC
InChIInChI=1S/C11H16O2/c1-4-6-7-8-10(3)9-11(12)13-5-2/h9H,5,7-8H2,1-3H3/b10-9-
InChIKeyXCJCGPRMJHCVOY-KTKRTIGZSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds4

About ethyl (Z)-3-methyloct-2-en-6-ynoate

ethyl (Z)-3-methyloct-2-en-6-ynoate (PubChem CID 11412720) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (Z)-3-methyloct-2-en-6-ynoate.

Molecular Properties

Compound Nameethyl (Z)-3-methyloct-2-en-6-ynoate
PubChem CID11412720
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (Z)-3-methyloct-2-en-6-ynoate
SMILESCC#CCC/C(C)=C\C(=O)OCC
InChIInChI=1S/C11H16O2/c1-4-6-7-8-10(3)9-11(12)13-5-2/h9H,5,7-8H2,1-3H3/b10-9-
InChIKeyXCJCGPRMJHCVOY-KTKRTIGZSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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 (Z)-3-methyloct-2-en-6-ynoate?
The IUPAC name of ethyl (Z)-3-methyloct-2-en-6-ynoate (CID 11412720) is ethyl (Z)-3-methyloct-2-en-6-ynoate.
What is the SMILES notation for ethyl (Z)-3-methyloct-2-en-6-ynoate?
The canonical SMILES for ethyl (Z)-3-methyloct-2-en-6-ynoate is CC#CCC/C(C)=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-methyloct-2-en-6-ynoate?
The InChIKey is XCJCGPRMJHCVOY-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-6-7-8-10(3)9-11(12)13-5-2/h9H,5,7-8H2,1-3H3/b10-9-.
What are the key properties of ethyl (Z)-3-methyloct-2-en-6-ynoate?
ethyl (Z)-3-methyloct-2-en-6-ynoate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methyloct-2-en-6-ynoate is sourced from PubChem (CID 11412720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).