(E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene

C23H45NO — CID 171520786

IUPAC(E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene
SMILESC/C=C(C)\C(=C/CC)C(=C/CC)\CCN(C)C.C=C(C)OCC.CC
InChIInChI=1S/C16H29N.C5H10O.C2H6/c1-7-10-15(12-13-17(5)6)16(11-8-2)14(4)9-3;1-4-6-5(2)3;1-2/h9-11H,7-8,12-13H2,1-6H3;2,4H2,1,3H3;1-2H3/b14-9-,15-10-,16-11+;;
InChIKeyTWEAXSQVZNDWSC-UVCVHWKOSA-N
MW351.62 g/mol
LogP7.16
Rot. Bonds9

About (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene

(E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene (PubChem CID 171520786) has the molecular formula C23H45NO and a molecular weight of 351.62 g/mol. Its IUPAC name is (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene.

Molecular Properties

Compound Name(E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene
PubChem CID171520786
Molecular FormulaC23H45NO
Molecular Weight351.62 g/mol
Exact Mass351.35
IUPAC Name(E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene
SMILESC/C=C(C)\C(=C/CC)C(=C/CC)\CCN(C)C.C=C(C)OCC.CC
InChIInChI=1S/C16H29N.C5H10O.C2H6/c1-7-10-15(12-13-17(5)6)16(11-8-2)14(4)9-3;1-4-6-5(2)3;1-2/h9-11H,7-8,12-13H2,1-6H3;2,4H2,1,3H3;1-2H3/b14-9-,15-10-,16-11+;;
InChIKeyTWEAXSQVZNDWSC-UVCVHWKOSA-N
XLogP7.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 57.16
H-Bond Donors ≤ 50
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

1-[(E)-6-ethoxy-4-methylidenehept-5-enyl]pyrrolidine
CID 118057989
1-[(E)-6-ethoxy-4-methylidenehept-5-enyl]piperidine
CID 118058189
1-(6-Ethoxy-4-methylidenehept-5-enyl)pyrrolidine
CID 123449819
(E)-6-methoxy-N,N-dimethyl-3,4-dimethylidenehept-5-en-1-amine
CID 166112226

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene?
The IUPAC name of (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene (CID 171520786) is (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene.
What is the SMILES notation for (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene?
The canonical SMILES for (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene is C/C=C(C)\C(=C/CC)C(=C/CC)\CCN(C)C.C=C(C)OCC.CC.
What is the InChIKey of (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene?
The InChIKey is TWEAXSQVZNDWSC-UVCVHWKOSA-N. The full InChI is InChI=1S/C16H29N.C5H10O.C2H6/c1-7-10-15(12-13-17(5)6)16(11-8-2)14(4)9-3;1-4-6-5(2)3;1-2/h9-11H,7-8,12-13H2,1-6H3;2,4H2,1,3H3;1-2H3/b14-9-,15-10-,16-11+;;.
What are the key properties of (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene?
(E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene has a molecular weight of 351.62 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-4-[(Z)-but-2-en-2-yl]-N,N-dimethyl-3-propylidenehept-4-en-1-amine;ethane;2-ethoxyprop-1-ene is sourced from PubChem (CID 171520786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).