2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine

C16H29NO3 — CID 130373299

IUPAC2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine
SMILESC=CC/C=C\C(=C/C(C)OCCCCOC)OCCN
InChIInChI=1S/C16H29NO3/c1-4-5-6-9-16(20-13-10-17)14-15(2)19-12-8-7-11-18-3/h4,6,9,14-15H,1,5,7-8,10-13,17H2,2-3H3/b9-6-,16-14+
InChIKeyVNZINNFJYSLARD-YHXYMIKWSA-N
MW283.41 g/mol
LogP2.81
Rot. Bonds13

About 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine

2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine (PubChem CID 130373299) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine
PubChem CID130373299
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine
SMILESC=CC/C=C\C(=C/C(C)OCCCCOC)OCCN
InChIInChI=1S/C16H29NO3/c1-4-5-6-9-16(20-13-10-17)14-15(2)19-12-8-7-11-18-3/h4,6,9,14-15H,1,5,7-8,10-13,17H2,2-3H3/b9-6-,16-14+
InChIKeyVNZINNFJYSLARD-YHXYMIKWSA-N
XLogP2.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-propoxyhepta-3,5-dien-1-amine
CID 89209291
7,8-Dimethoxyocta-3,5,7-trien-1-amine
CID 123166948
2-[(Z)-hex-3-en-2-yl]oxyethanamine
CID 126759159
2-[(1S)-5-(2-methoxyethoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
CID 130373217
2-[5-(3-Methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
CID 130373235
2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4-dien-2-yl]oxyethanol
CID 130373264
2-[3-[4-(Cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine
CID 130373291
2-[5-(2-Methoxyethoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
CID 130373301
(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine
CID 138738998
2-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)oxyethanamine
CID 141774962
ethane;molecular hydrogen;(2S)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
CID 142385821
ethane;molecular hydrogen;(2R)-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
CID 142389312

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine?
The IUPAC name of 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine (CID 130373299) is 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine.
What is the SMILES notation for 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine?
The canonical SMILES for 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine is C=CC/C=C\C(=C/C(C)OCCCCOC)OCCN.
What is the InChIKey of 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine?
The InChIKey is VNZINNFJYSLARD-YHXYMIKWSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-5-6-9-16(20-13-10-17)14-15(2)19-12-8-7-11-18-3/h4,6,9,14-15H,1,5,7-8,10-13,17H2,2-3H3/b9-6-,16-14+.
What are the key properties of 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine?
2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine has a molecular weight of 283.41 g/mol, XLogP of 2.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine is sourced from PubChem (CID 130373299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).