N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine

C20H37NO — CID 146332132

IUPACN-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine
SMILESC=C/C(=C\C(=C/C)O[C@@H](C)CNC(C)(C)C)CCC(C)(C)C
InChIInChI=1S/C20H37NO/c1-10-17(12-13-19(4,5)6)14-18(11-2)22-16(3)15-21-20(7,8)9/h10-11,14,16,21H,1,12-13,15H2,2-9H3/b17-14+,18-11+/t16-/m0/s1
InChIKeyLLHXIQKCSSCUFS-KLANOQFHSA-N
MW307.52 g/mol
LogP5.62
Rot. Bonds8

About N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine

N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine (PubChem CID 146332132) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine
PubChem CID146332132
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC NameN-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine
SMILESC=C/C(=C\C(=C/C)O[C@@H](C)CNC(C)(C)C)CCC(C)(C)C
InChIInChI=1S/C20H37NO/c1-10-17(12-13-19(4,5)6)14-18(11-2)22-16(3)15-21-20(7,8)9/h10-11,14,16,21H,1,12-13,15H2,2-9H3/b17-14+,18-11+/t16-/m0/s1
InChIKeyLLHXIQKCSSCUFS-KLANOQFHSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine (CID 146332132) is N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine is C=C/C(=C\C(=C/C)O[C@@H](C)CNC(C)(C)C)CCC(C)(C)C.
What is the InChIKey of N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine?
The InChIKey is LLHXIQKCSSCUFS-KLANOQFHSA-N. The full InChI is InChI=1S/C20H37NO/c1-10-17(12-13-19(4,5)6)14-18(11-2)22-16(3)15-21-20(7,8)9/h10-11,14,16,21H,1,12-13,15H2,2-9H3/b17-14+,18-11+/t16-/m0/s1.
What are the key properties of N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine?
N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine has a molecular weight of 307.52 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2E,4Z)-5-ethenyl-8,8-dimethylnona-2,4-dien-3-yl]oxypropyl]-2-methylpropan-2-amine is sourced from PubChem (CID 146332132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).