(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one

C18H26O2 — CID 143048254

IUPAC(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one
SMILESC=C(/C=C\C(=C/C)C(=O)/C(=C/C=C(C)C)CC)OCC
InChIInChI=1S/C18H26O2/c1-7-16(12-10-14(4)5)18(19)17(8-2)13-11-15(6)20-9-3/h8,10-13H,6-7,9H2,1-5H3/b13-11-,16-12+,17-8+
InChIKeyKSCCVPUORFEECV-FHMOOKBOSA-N
MW274.40 g/mol
LogP4.91
Rot. Bonds8

About (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one

(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one (PubChem CID 143048254) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one.

Molecular Properties

Compound Name(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one
PubChem CID143048254
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one
SMILESC=C(/C=C\C(=C/C)C(=O)/C(=C/C=C(C)C)CC)OCC
InChIInChI=1S/C18H26O2/c1-7-16(12-10-14(4)5)18(19)17(8-2)13-11-15(6)20-9-3/h8,10-13H,6-7,9H2,1-5H3/b13-11-,16-12+,17-8+
InChIKeyKSCCVPUORFEECV-FHMOOKBOSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one?
The IUPAC name of (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one (CID 143048254) is (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one.
What is the SMILES notation for (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one?
The canonical SMILES for (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one is C=C(/C=C\C(=C/C)C(=O)/C(=C/C=C(C)C)CC)OCC.
What is the InChIKey of (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one?
The InChIKey is KSCCVPUORFEECV-FHMOOKBOSA-N. The full InChI is InChI=1S/C18H26O2/c1-7-16(12-10-14(4)5)18(19)17(8-2)13-11-15(6)20-9-3/h8,10-13H,6-7,9H2,1-5H3/b13-11-,16-12+,17-8+.
What are the key properties of (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one?
(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one has a molecular weight of 274.40 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one is sourced from PubChem (CID 143048254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).