(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one

C13H18O2 — CID 145474098

IUPAC(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
SMILESC=C/C=C1/C(=O)CC(C)(CC)O/C1=C/C
InChIInChI=1S/C13H18O2/c1-5-8-10-11(14)9-13(4,7-3)15-12(10)6-2/h5-6,8H,1,7,9H2,2-4H3/b10-8-,12-6+
InChIKeyKTAGGLNDGLGQOA-YNJFZHJKSA-N
MW206.28 g/mol
LogP3.16
Rot. Bonds2

About (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one

(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one (PubChem CID 145474098) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one.

Molecular Properties

Compound Name(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
PubChem CID145474098
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
SMILESC=C/C=C1/C(=O)CC(C)(CC)O/C1=C/C
InChIInChI=1S/C13H18O2/c1-5-8-10-11(14)9-13(4,7-3)15-12(10)6-2/h5-6,8H,1,7,9H2,2-4H3/b10-8-,12-6+
InChIKeyKTAGGLNDGLGQOA-YNJFZHJKSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
2,2-Dimethyl-3,6a-dihydrobenzo[h]chromene-5,6-dione
CID 87478698
5-Methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one
CID 91252025
6-But-2-enylidene-2,2-dimethyl-7-propylidene-5-oxaspiro[3.5]nonan-8-one
CID 91414344
(3E)-6-[(3Z,5E)-hepta-1,3,5-trien-2-yl]-3-[(E)-3-methoxyprop-2-enylidene]-2-methylideneoxan-4-one
CID 142254377
(5E)-5-[(E)-3-hydroxypent-3-enylidene]-2,2-dimethyl-6-methylideneoxan-4-one
CID 142971047
6,8-Dimethylspiro[3,6-dihydrocyclohepta[b]pyran-2,1'-cyclooctane]-4-one
CID 143574311
ethane;(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one
CID 145474097
(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one
CID 170135952
1-(2,2-Dimethylpyran-3-yl)octan-1-one
CID 174926572
2,2,7-Trimethyl-2,6,7,8-tetrahydro-chromen-5-one
CID 12167852
(2R)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-2-methyl-7,8-dihydro-6H-chromen-5-one
CID 34179279

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one?
The IUPAC name of (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one (CID 145474098) is (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one.
What is the SMILES notation for (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one?
The canonical SMILES for (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one is C=C/C=C1/C(=O)CC(C)(CC)O/C1=C/C.
What is the InChIKey of (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one?
The InChIKey is KTAGGLNDGLGQOA-YNJFZHJKSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-8-10-11(14)9-13(4,7-3)15-12(10)6-2/h5-6,8H,1,7,9H2,2-4H3/b10-8-,12-6+.
What are the key properties of (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one?
(5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one has a molecular weight of 206.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2-ethyl-6-ethylidene-2-methyl-5-prop-2-enylideneoxan-4-one is sourced from PubChem (CID 145474098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).