ethyl 4-ethylidenehept-5-enoate

C11H18O2 — CID 90944043

IUPACethyl 4-ethylidenehept-5-enoate
SMILESCC=CC(=CC)CCC(=O)OCC
InChIInChI=1S/C11H18O2/c1-4-7-10(5-2)8-9-11(12)13-6-3/h4-5,7H,6,8-9H2,1-3H3
InChIKeyJSFXHNYEVNGRFR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About ethyl 4-ethylidenehept-5-enoate

ethyl 4-ethylidenehept-5-enoate (PubChem CID 90944043) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl 4-ethylidenehept-5-enoate.

Molecular Properties

Compound Nameethyl 4-ethylidenehept-5-enoate
PubChem CID90944043
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl 4-ethylidenehept-5-enoate
SMILESCC=CC(=CC)CCC(=O)OCC
InChIInChI=1S/C11H18O2/c1-4-7-10(5-2)8-9-11(12)13-6-3/h4-5,7H,6,8-9H2,1-3H3
InChIKeyJSFXHNYEVNGRFR-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylidenehept-5-enoate?
The IUPAC name of ethyl 4-ethylidenehept-5-enoate (CID 90944043) is ethyl 4-ethylidenehept-5-enoate.
What is the SMILES notation for ethyl 4-ethylidenehept-5-enoate?
The canonical SMILES for ethyl 4-ethylidenehept-5-enoate is CC=CC(=CC)CCC(=O)OCC.
What is the InChIKey of ethyl 4-ethylidenehept-5-enoate?
The InChIKey is JSFXHNYEVNGRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-10(5-2)8-9-11(12)13-6-3/h4-5,7H,6,8-9H2,1-3H3.
What are the key properties of ethyl 4-ethylidenehept-5-enoate?
ethyl 4-ethylidenehept-5-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylidenehept-5-enoate is sourced from PubChem (CID 90944043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).