(2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol

C22H41NO — CID 174319710

IUPAC(2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol
SMILESC=CCC[C@](C)(O)NC(C)/C=C\C[C@@H](C)/C=C(/C)[C@@H](CC)C(C)C
InChIInChI=1S/C22H41NO/c1-9-11-15-22(8,24)23-20(7)14-12-13-18(5)16-19(6)21(10-2)17(3)4/h9,12,14,16-18,20-21,23-24H,1,10-11,13,15H2,2-8H3/b14-12-,19-16-/t18-,20?,21+,22+/m1/s1
InChIKeyNPMMNKAYKZBAKY-ONGSMOTQSA-N
MW335.58 g/mol
LogP5.85
Rot. Bonds12

About (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol

(2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol (PubChem CID 174319710) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol
PubChem CID174319710
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name(2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol
SMILESC=CCC[C@](C)(O)NC(C)/C=C\C[C@@H](C)/C=C(/C)[C@@H](CC)C(C)C
InChIInChI=1S/C22H41NO/c1-9-11-15-22(8,24)23-20(7)14-12-13-18(5)16-19(6)21(10-2)17(3)4/h9,12,14,16-18,20-21,23-24H,1,10-11,13,15H2,2-8H3/b14-12-,19-16-/t18-,20?,21+,22+/m1/s1
InChIKeyNPMMNKAYKZBAKY-ONGSMOTQSA-N
XLogP5.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol (CID 174319710) is (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol is C=CCC[C@](C)(O)NC(C)/C=C\C[C@@H](C)/C=C(/C)[C@@H](CC)C(C)C.
What is the InChIKey of (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol?
The InChIKey is NPMMNKAYKZBAKY-ONGSMOTQSA-N. The full InChI is InChI=1S/C22H41NO/c1-9-11-15-22(8,24)23-20(7)14-12-13-18(5)16-19(6)21(10-2)17(3)4/h9,12,14,16-18,20-21,23-24H,1,10-11,13,15H2,2-8H3/b14-12-,19-16-/t18-,20?,21+,22+/m1/s1.
What are the key properties of (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol?
(2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol has a molecular weight of 335.58 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3Z,6R,7Z,9S)-9-ethyl-6,8,10-trimethylundeca-3,7-dien-2-yl]amino]hex-5-en-2-ol is sourced from PubChem (CID 174319710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).