ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal

C12H20O2 — CID 143085143

IUPACethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
SMILESC=C/C=C(COC)\C(C=O)=C/C.CC
InChIInChI=1S/C10H14O2.C2H6/c1-4-6-10(8-12-3)9(5-2)7-11;1-2/h4-7H,1,8H2,2-3H3;1-2H3/b9-5-,10-6-;
InChIKeyMIGGAGWUGIBOAO-ORGSIGRGSA-N
MW196.29 g/mol
LogP2.92
Rot. Bonds5

About ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal

ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal (PubChem CID 143085143) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal.

Molecular Properties

Compound Nameethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
PubChem CID143085143
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
SMILESC=C/C=C(COC)\C(C=O)=C/C.CC
InChIInChI=1S/C10H14O2.C2H6/c1-4-6-10(8-12-3)9(5-2)7-11;1-2/h4-7H,1,8H2,2-3H3;1-2H3/b9-5-,10-6-;
InChIKeyMIGGAGWUGIBOAO-ORGSIGRGSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
CID 143778379
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
CID 135199697
2-methoxyacetic acid;oxaldehydic acid
CID 159112040
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194
CID 89152245
CID 89152245
(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal
CID 142384554
N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
CID 143389329
(3E,5E)-4-(bromomethyl)-5-(1-methoxyethenyl)hepta-1,3,5-triene;ethane
CID 143510636
(3E,5E,6Z)-4-ethyl-5-ethylidenenona-1,3,6,8-tetraene
CID 143006429
methyl (E)-2-formylbut-2-enoate
CID 13359377
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
The IUPAC name of ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal (CID 143085143) is ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal.
What is the SMILES notation for ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
The canonical SMILES for ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal is C=C/C=C(COC)\C(C=O)=C/C.CC.
What is the InChIKey of ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
The InChIKey is MIGGAGWUGIBOAO-ORGSIGRGSA-N. The full InChI is InChI=1S/C10H14O2.C2H6/c1-4-6-10(8-12-3)9(5-2)7-11;1-2/h4-7H,1,8H2,2-3H3;1-2H3/b9-5-,10-6-;.
What are the key properties of ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal?
ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal has a molecular weight of 196.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal is sourced from PubChem (CID 143085143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).