ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine

C16H31NO — CID 142390039

IUPACethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=CC(/C=C/C)=C\C(=C/C)OCCN.CC.CC
InChIInChI=1S/C12H19NO.2C2H6/c1-4-7-11(5-2)10-12(6-3)14-9-8-13;2*1-2/h4-7,10H,2,8-9,13H2,1,3H3;2*1-2H3/b7-4+,11-10+,12-6+;;
InChIKeyWTSQRLQTTHWXLK-JYYPMVQSSA-N
MW253.43 g/mol
LogP4.61
Rot. Bonds6

About ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine

ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine (PubChem CID 142390039) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine.

Molecular Properties

Compound Nameethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
PubChem CID142390039
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=CC(/C=C/C)=C\C(=C/C)OCCN.CC.CC
InChIInChI=1S/C12H19NO.2C2H6/c1-4-7-11(5-2)10-12(6-3)14-9-8-13;2*1-2/h4-7,10H,2,8-9,13H2,1,3H3;2*1-2H3/b7-4+,11-10+,12-6+;;
InChIKeyWTSQRLQTTHWXLK-JYYPMVQSSA-N
XLogP4.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,4Z)-2-fluoro-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethanamine
CID 155416941
(2E,3E)-2-ethylidene-4-(2-fluoroethoxy)hexa-3,5-dien-1-amine
CID 143904399
(2E,4E)-2-ethyl-5-[(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienoxy]hexa-2,4-dien-1-amine
CID 144161735
2-[(1E,3E,5E,7E)-1-fluoro-9-methylideneundeca-1,3,5,7-tetraen-4-yl]oxy-N-methylpropan-1-amine
CID 156867916
2-(4-Methylpent-3-en-2-yloxy)ethanamine
CID 87594390
2H-cyclohepta[b]furan-2-ylmethanamine
CID 87962524
(2E,4E)-2-ethenyl-4-[(Z)-hept-4-en-2-yl]oxyhexa-2,4-dien-1-amine
CID 88920479
(2E,4Z,6E)-7-[(3Z)-hexa-3,5-dienoxy]-5-methyl-2-propylidenenona-4,6,8-trien-1-amine
CID 89151483
(3Z,5E)-5-propoxyhepta-3,5-dien-1-amine
CID 89209291
2-[2-(2-Prop-1-enylidenecyclopropylidene)propoxy]ethanamine
CID 90705841
5-Methoxy-3,8-dimethylnona-3,5,7-trien-1-amine
CID 90796927
1-(3-Methyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-2-amine
CID 91237475

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
The IUPAC name of ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine (CID 142390039) is ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine.
What is the SMILES notation for ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
The canonical SMILES for ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine is C=CC(/C=C/C)=C\C(=C/C)OCCN.CC.CC.
What is the InChIKey of ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
The InChIKey is WTSQRLQTTHWXLK-JYYPMVQSSA-N. The full InChI is InChI=1S/C12H19NO.2C2H6/c1-4-7-11(5-2)10-12(6-3)14-9-8-13;2*1-2/h4-7,10H,2,8-9,13H2,1,3H3;2*1-2H3/b7-4+,11-10+,12-6+;;.
What are the key properties of ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine?
ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine has a molecular weight of 253.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine is sourced from PubChem (CID 142390039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).