ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate

C12H18O3 — CID 6381022

IUPACethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate
SMILESC=CCC/C(=C/C(=O)OCC)OCC=C
InChIInChI=1S/C12H18O3/c1-4-7-8-11(15-9-5-2)10-12(13)14-6-3/h4-5,10H,1-2,6-9H2,3H3/b11-10-
InChIKeyHJQAMEVFEOIBGS-KHPPLWFESA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds8

About ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate

ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate (PubChem CID 6381022) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate
PubChem CID6381022
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate
SMILESC=CCC/C(=C/C(=O)OCC)OCC=C
InChIInChI=1S/C12H18O3/c1-4-7-8-11(15-9-5-2)10-12(13)14-6-3/h4-5,10H,1-2,6-9H2,3H3/b11-10-
InChIKeyHJQAMEVFEOIBGS-KHPPLWFESA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate?
The IUPAC name of ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate (CID 6381022) is ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate is C=CCC/C(=C/C(=O)OCC)OCC=C.
What is the InChIKey of ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate?
The InChIKey is HJQAMEVFEOIBGS-KHPPLWFESA-N. The full InChI is InChI=1S/C12H18O3/c1-4-7-8-11(15-9-5-2)10-12(13)14-6-3/h4-5,10H,1-2,6-9H2,3H3/b11-10-.
What are the key properties of ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate?
ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate has a molecular weight of 210.27 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-prop-2-enoxyhepta-2,6-dienoate is sourced from PubChem (CID 6381022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).