3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine

C19H31NO — CID 166996581

IUPAC3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine
SMILESC=C/C=C(\C=C(/C=C)CC(C)C)OC1CC(NC(C)C)C1
InChIInChI=1S/C19H31NO/c1-7-9-18(11-16(8-2)10-14(3)4)21-19-12-17(13-19)20-15(5)6/h7-9,11,14-15,17,19-20H,1-2,10,12-13H2,3-6H3/b16-11+,18-9+
InChIKeyUUUNXNINSOOLFT-QKXOWDCYSA-N
MW289.46 g/mol
LogP4.76
Rot. Bonds9

About 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine

3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine (PubChem CID 166996581) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine
PubChem CID166996581
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine
SMILESC=C/C=C(\C=C(/C=C)CC(C)C)OC1CC(NC(C)C)C1
InChIInChI=1S/C19H31NO/c1-7-9-18(11-16(8-2)10-14(3)4)21-19-12-17(13-19)20-15(5)6/h7-9,11,14-15,17,19-20H,1-2,10,12-13H2,3-6H3/b16-11+,18-9+
InChIKeyUUUNXNINSOOLFT-QKXOWDCYSA-N
XLogP4.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine?
The IUPAC name of 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine (CID 166996581) is 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine.
What is the SMILES notation for 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine?
The canonical SMILES for 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine is C=C/C=C(\C=C(/C=C)CC(C)C)OC1CC(NC(C)C)C1.
What is the InChIKey of 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine?
The InChIKey is UUUNXNINSOOLFT-QKXOWDCYSA-N. The full InChI is InChI=1S/C19H31NO/c1-7-9-18(11-16(8-2)10-14(3)4)21-19-12-17(13-19)20-15(5)6/h7-9,11,14-15,17,19-20H,1-2,10,12-13H2,3-6H3/b16-11+,18-9+.
What are the key properties of 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine?
3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-6-ethenyl-8-methylnona-1,3,5-trien-4-yl]oxy-N-propan-2-ylcyclobutan-1-amine is sourced from PubChem (CID 166996581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).