(5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol

C21H41NO3 — CID 70324981

IUPAC(5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol
SMILESC=CC(CCC(C)[C@@H](O)CCCC(O)O)CNCCC1CCCCC1
InChIInChI=1S/C21H41NO3/c1-3-18(16-22-15-14-19-8-5-4-6-9-19)13-12-17(2)20(23)10-7-11-21(24)25/h3,17-25H,1,4-16H2,2H3/t17?,18?,20-/m0/s1
InChIKeyZBYLOKAHLTXRHW-QLOJAFMTSA-N
MW355.56 g/mol
LogP3.61
Rot. Bonds14

About (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol

(5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol (PubChem CID 70324981) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol.

Molecular Properties

Compound Name(5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol
PubChem CID70324981
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol
SMILESC=CC(CCC(C)[C@@H](O)CCCC(O)O)CNCCC1CCCCC1
InChIInChI=1S/C21H41NO3/c1-3-18(16-22-15-14-19-8-5-4-6-9-19)13-12-17(2)20(23)10-7-11-21(24)25/h3,17-25H,1,4-16H2,2H3/t17?,18?,20-/m0/s1
InChIKeyZBYLOKAHLTXRHW-QLOJAFMTSA-N
XLogP3.61
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol?
The IUPAC name of (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol (CID 70324981) is (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol.
What is the SMILES notation for (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol?
The canonical SMILES for (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol is C=CC(CCC(C)[C@@H](O)CCCC(O)O)CNCCC1CCCCC1.
What is the InChIKey of (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol?
The InChIKey is ZBYLOKAHLTXRHW-QLOJAFMTSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-18(16-22-15-14-19-8-5-4-6-9-19)13-12-17(2)20(23)10-7-11-21(24)25/h3,17-25H,1,4-16H2,2H3/t17?,18?,20-/m0/s1.
What are the key properties of (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol?
(5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol has a molecular weight of 355.56 g/mol, XLogP of 3.61, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(2-cyclohexylethylamino)methyl]-6-methylundec-10-ene-1,1,5-triol is sourced from PubChem (CID 70324981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).