ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one

C15H28O2 — CID 144530002

IUPACethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
SMILESC/C=C(OCC)\C(=C/CC)C(C)=O.C=C.CC
InChIInChI=1S/C11H18O2.C2H6.C2H4/c1-5-8-10(9(4)12)11(6-2)13-7-3;2*1-2/h6,8H,5,7H2,1-4H3;1-2H3;1-2H2/b10-8-,11-6+;;
InChIKeyRGNOYXKHXUGKHI-NNBAORFNSA-N
MW240.39 g/mol
LogP4.68
Rot. Bonds5

About ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one

ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one (PubChem CID 144530002) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one.

Molecular Properties

Compound Nameethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
PubChem CID144530002
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
SMILESC/C=C(OCC)\C(=C/CC)C(C)=O.C=C.CC
InChIInChI=1S/C11H18O2.C2H6.C2H4/c1-5-8-10(9(4)12)11(6-2)13-7-3;2*1-2/h6,8H,5,7H2,1-4H3;1-2H3;1-2H2/b10-8-,11-6+;;
InChIKeyRGNOYXKHXUGKHI-NNBAORFNSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 6312351
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CID 131296
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CID 21580154
Benzopyran-5-one
CID 18782100
Dibenzopyrone
CID 87329071
Chromen-5(2h)-one
CID 138986898
(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
CID 134289756
(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one
CID 135190287
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
CID 143263376
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
5-Methoxymethylcyclopentadienone
CID 129817684
2-Butoxymethyl quinone
CID 129825612

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
The IUPAC name of ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one (CID 144530002) is ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one.
What is the SMILES notation for ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
The canonical SMILES for ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one is C/C=C(OCC)\C(=C/CC)C(C)=O.C=C.CC.
What is the InChIKey of ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
The InChIKey is RGNOYXKHXUGKHI-NNBAORFNSA-N. The full InChI is InChI=1S/C11H18O2.C2H6.C2H4/c1-5-8-10(9(4)12)11(6-2)13-7-3;2*1-2/h6,8H,5,7H2,1-4H3;1-2H3;1-2H2/b10-8-,11-6+;;.
What are the key properties of ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one?
ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one is sourced from PubChem (CID 144530002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).