(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane

C16H29NO — CID 177040279

IUPAC(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane
SMILESC/C=C(C)\C=C(OC)/C(CC)=N/C(C)=C\C.CC
InChIInChI=1S/C14H23NO.C2H6/c1-7-11(4)10-14(16-6)13(9-3)15-12(5)8-2;1-2/h7-8,10H,9H2,1-6H3;1-2H3/b11-7-,12-8-,14-10+,15-13+;
InChIKeyHSHFSPCKTIVADJ-WTQJKRMASA-N
MW251.41 g/mol
LogP5.28
Rot. Bonds5

About (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane

(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane (PubChem CID 177040279) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane.

Molecular Properties

Compound Name(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane
PubChem CID177040279
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane
SMILESC/C=C(C)\C=C(OC)/C(CC)=N/C(C)=C\C.CC
InChIInChI=1S/C14H23NO.C2H6/c1-7-11(4)10-14(16-6)13(9-3)15-12(5)8-2;1-2/h7-8,10H,9H2,1-6H3;1-2H3/b11-7-,12-8-,14-10+,15-13+;
InChIKeyHSHFSPCKTIVADJ-WTQJKRMASA-N
XLogP5.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
CID 143447893
N-[(Z)-but-2-en-2-yl]butan-2-imine
CID 12603157
ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
CID 143256249
(4E)-3-ethyl-4-methoxy-2-methylhexa-2,4-diene
CID 89283557
(1Z,3E,5E)-3-ethyl-1-methoxy-5-methylhepta-1,3,5-triene
CID 100961260
ethane;(E)-3-methylpent-2-ene
CID 144523626
methyl N-[(E)-hex-2-en-2-yl]ethanimidate
CID 170266913
(2E,4E,6Z,8E)-3,5,7-trimethylundeca-2,4,6,8-tetraene
CID 14656048
(2E,4E,6E)-5-ethyl-3,7-dimethylnona-2,4,6-triene
CID 10797426
ethane;3-methylpent-2-ene;propane
CID 144514263
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
3-ethyl-5-methylhepta-3,5-diene-2,2-diol
CID 123669742

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane?
The IUPAC name of (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane (CID 177040279) is (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane.
What is the SMILES notation for (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane?
The canonical SMILES for (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane is C/C=C(C)\C=C(OC)/C(CC)=N/C(C)=C\C.CC.
What is the InChIKey of (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane?
The InChIKey is HSHFSPCKTIVADJ-WTQJKRMASA-N. The full InChI is InChI=1S/C14H23NO.C2H6/c1-7-11(4)10-14(16-6)13(9-3)15-12(5)8-2;1-2/h7-8,10H,9H2,1-6H3;1-2H3/b11-7-,12-8-,14-10+,15-13+;.
What are the key properties of (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane?
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane has a molecular weight of 251.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane is sourced from PubChem (CID 177040279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).