acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate

C22H32O4 — CID 144982774

IUPACacetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate
SMILESC#C.C=CC(=O)OCCOC(/C=C\CC(=O)C(/C=C\C)=C/C)=C/C.CC
InChIInChI=1S/C18H24O4.C2H6.C2H2/c1-5-10-15(6-2)17(19)12-9-11-16(7-3)21-13-14-22-18(20)8-4;2*1-2/h5-11H,4,12-14H2,1-3H3;1-2H3;1-2H/b10-5-,11-9-,15-6+,16-7+;;
InChIKeyFUNRDMLBDPBVFJ-ZAOMPKDHSA-N
MW360.49 g/mol
LogP4.95
Rot. Bonds10

About acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate

acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate (PubChem CID 144982774) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Nameacetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate
PubChem CID144982774
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameacetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate
SMILESC#C.C=CC(=O)OCCOC(/C=C\CC(=O)C(/C=C\C)=C/C)=C/C.CC
InChIInChI=1S/C18H24O4.C2H6.C2H2/c1-5-10-15(6-2)17(19)12-9-11-16(7-3)21-13-14-22-18(20)8-4;2*1-2/h5-11H,4,12-14H2,1-3H3;1-2H3;1-2H/b10-5-,11-9-,15-6+,16-7+;;
InChIKeyFUNRDMLBDPBVFJ-ZAOMPKDHSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate?
The IUPAC name of acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate (CID 144982774) is acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate?
The canonical SMILES for acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate is C#C.C=CC(=O)OCCOC(/C=C\CC(=O)C(/C=C\C)=C/C)=C/C.CC.
What is the InChIKey of acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate?
The InChIKey is FUNRDMLBDPBVFJ-ZAOMPKDHSA-N. The full InChI is InChI=1S/C18H24O4.C2H6.C2H2/c1-5-10-15(6-2)17(19)12-9-11-16(7-3)21-13-14-22-18(20)8-4;2*1-2/h5-11H,4,12-14H2,1-3H3;1-2H3;1-2H/b10-5-,11-9-,15-6+,16-7+;;.
What are the key properties of acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate?
acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate has a molecular weight of 360.49 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-[(2E,4Z,8E,9Z)-8-ethylidene-7-oxoundeca-2,4,9-trien-3-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 144982774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).