(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine

C17H31NO — CID 143334986

IUPAC(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine
SMILESC=C(OCC)[C@H](C)NC.C=C/C=C\C/C=C\CCC
InChIInChI=1S/C10H16.C7H15NO/c1-3-5-7-9-10-8-6-4-2;1-5-9-7(3)6(2)8-4/h3,5,7-8,10H,1,4,6,9H2,2H3;6,8H,3,5H2,1-2,4H3/b7-5-,10-8-;/t;6-/m.0/s1
InChIKeyXEYNMTLZUSYREV-BCIZKULYSA-N
MW265.44 g/mol
LogP4.62
Rot. Bonds9

About (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine

(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine (PubChem CID 143334986) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine
PubChem CID143334986
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine
SMILESC=C(OCC)[C@H](C)NC.C=C/C=C\C/C=C\CCC
InChIInChI=1S/C10H16.C7H15NO/c1-3-5-7-9-10-8-6-4-2;1-5-9-7(3)6(2)8-4/h3,5,7-8,10H,1,4,6,9H2,2H3;6,8H,3,5H2,1-2,4H3/b7-5-,10-8-;/t;6-/m.0/s1
InChIKeyXEYNMTLZUSYREV-BCIZKULYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-2-propoxycyclohexa-2,4-dien-1-amine
CID 174310276
N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
CID 145018088
2-cyclohexa-1,3-dien-1-yloxy-N-methylethanamine
CID 17920106
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
N-(2-cyclohexa-1,3-dien-1-yloxyethyl)-N'-propan-2-ylethane-1,2-diamine
CID 123930931
(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine
CID 138703319
3-Ethoxy-2-methyl-1,2-dihydropyridine
CID 141774489
(3R,4Z)-4-ethoxyhepta-4,6-dien-3-amine
CID 142810265
1-cyclohexa-1,5-dien-1-yloxy-N-methylpropan-2-amine;ethane
CID 142908130
1-cyclohexa-1,5-dien-1-yloxy-N-methylpropan-2-amine
CID 142908131
ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
CID 143610730
1-N'-[(3E,5Z)-3-ethoxyhepta-3,5-dien-2-yl]ethene-1,1-diamine
CID 143829892

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine?
The IUPAC name of (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine (CID 143334986) is (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine.
What is the SMILES notation for (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine?
The canonical SMILES for (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine is C=C(OCC)[C@H](C)NC.C=C/C=C\C/C=C\CCC.
What is the InChIKey of (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine?
The InChIKey is XEYNMTLZUSYREV-BCIZKULYSA-N. The full InChI is InChI=1S/C10H16.C7H15NO/c1-3-5-7-9-10-8-6-4-2;1-5-9-7(3)6(2)8-4/h3,5,7-8,10H,1,4,6,9H2,2H3;6,8H,3,5H2,1-2,4H3/b7-5-,10-8-;/t;6-/m.0/s1.
What are the key properties of (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine?
(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine has a molecular weight of 265.44 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine is sourced from PubChem (CID 143334986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).