ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one

C13H20O2 — CID 142853963

IUPACethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one
SMILESC=C/C=C1/COCC(=O)/C1=C/CC.CC
InChIInChI=1S/C11H14O2.C2H6/c1-3-5-9-7-13-8-11(12)10(9)6-4-2;1-2/h3,5-6H,1,4,7-8H2,2H3;1-2H3/b9-5-,10-6+;
InChIKeySIRFZDKFQFNTGO-KSTRYXAPSA-N
MW208.30 g/mol
LogP3.06
Rot. Bonds2

About ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one

ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one (PubChem CID 142853963) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one.

Molecular Properties

Compound Nameethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one
PubChem CID142853963
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one
SMILESC=C/C=C1/COCC(=O)/C1=C/CC.CC
InChIInChI=1S/C11H14O2.C2H6/c1-3-5-9-7-13-8-11(12)10(9)6-4-2;1-2/h3,5-6H,1,4,7-8H2,2H3;1-2H3/b9-5-,10-6+;
InChIKeySIRFZDKFQFNTGO-KSTRYXAPSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.06
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

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CID 102108605
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
6-methoxy-4-methyl-2H-chromene-5,8-dione
CID 13842690
(2R)-2-[(2R,4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 15727107
5-Methoxy-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 23080788
Butyl 3-(5-methoxy-6-oxocyclohexa-1,3-dien-1-yl)prop-2-enoate
CID 67946415
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
CID 70313568
(E)-5-methoxy-3-methylidene-1-[(3Z)-penta-1,3-dien-2-yl]oxyhex-4-en-2-one
CID 88064442
1-(5-Methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 89073496
(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one
CID 123563592
5-Methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one
CID 123648107
(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione
CID 130323895

Frequently Asked Questions

What is the IUPAC name of ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one?
The IUPAC name of ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one (CID 142853963) is ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one.
What is the SMILES notation for ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one?
The canonical SMILES for ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one is C=C/C=C1/COCC(=O)/C1=C/CC.CC.
What is the InChIKey of ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one?
The InChIKey is SIRFZDKFQFNTGO-KSTRYXAPSA-N. The full InChI is InChI=1S/C11H14O2.C2H6/c1-3-5-9-7-13-8-11(12)10(9)6-4-2;1-2/h3,5-6H,1,4,7-8H2,2H3;1-2H3/b9-5-,10-6+;.
What are the key properties of ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one?
ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one has a molecular weight of 208.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one is sourced from PubChem (CID 142853963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).