ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal

C13H22O — CID 143778379

IUPACethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
SMILESC=C/C=C(CCC)\C(C=O)=C/C.CC
InChIInChI=1S/C11H16O.C2H6/c1-4-7-11(8-5-2)10(6-3)9-12;1-2/h4,6-7,9H,1,5,8H2,2-3H3;1-2H3/b10-6-,11-7-;
InChIKeyVNRYUKCNGRYZKO-PKBOVVSKSA-N
MW194.32 g/mol
LogP4.07
Rot. Bonds5

About ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal

ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal (PubChem CID 143778379) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal.

Molecular Properties

Compound Nameethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
PubChem CID143778379
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Nameethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
SMILESC=C/C=C(CCC)\C(C=O)=C/C.CC
InChIInChI=1S/C11H16O.C2H6/c1-4-7-11(8-5-2)10(6-3)9-12;1-2/h4,6-7,9H,1,5,8H2,2-3H3;1-2H3/b10-6-,11-7-;
InChIKeyVNRYUKCNGRYZKO-PKBOVVSKSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
CID 143085143
ethane;(3Z,5Z)-5-ethyl-4-propylhepta-1,3,5-triene
CID 143333904
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
trimethylsilyl (2E)-2-propylpenta-2,4-dienoate
CID 5352354
(3E,5Z)-4-ethoxy-5-ethylideneocta-1,3-diene
CID 143486696
ethane;ethene;(3E,5E,7E)-6-methyl-5-prop-1-en-2-yl-4-propylnona-1,3,5,7-tetraene;prop-1-ene
CID 143912708
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194
(3Z)-hepta-1,3-dien-4-ol
CID 23128228
(3E,5E,6Z)-4-ethyl-5-ethylidenenona-1,3,6,8-tetraene
CID 143006429
CID 89152245
CID 89152245
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
CID 135199697

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal?
The IUPAC name of ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal (CID 143778379) is ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal.
What is the SMILES notation for ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal?
The canonical SMILES for ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal is C=C/C=C(CCC)\C(C=O)=C/C.CC.
What is the InChIKey of ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal?
The InChIKey is VNRYUKCNGRYZKO-PKBOVVSKSA-N. The full InChI is InChI=1S/C11H16O.C2H6/c1-4-7-11(8-5-2)10(6-3)9-12;1-2/h4,6-7,9H,1,5,8H2,2-3H3;1-2H3/b10-6-,11-7-;.
What are the key properties of ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal?
ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal has a molecular weight of 194.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal is sourced from PubChem (CID 143778379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).