(4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol

C17H29NO2 — CID 130426468

IUPAC(4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol
SMILESC=C/C=C(O)\C=C/CC(O)CNCCC1CCCCC1
InChIInChI=1S/C17H29NO2/c1-2-7-16(19)10-6-11-17(20)14-18-13-12-15-8-4-3-5-9-15/h2,6-7,10,15,17-20H,1,3-5,8-9,11-14H2/b10-6-,16-7+
InChIKeyMQMBHONSCYKBCA-YRTLORKOSA-N
MW279.42 g/mol
LogP3.48
Rot. Bonds9

About (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol

(4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol (PubChem CID 130426468) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol.

Molecular Properties

Compound Name(4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol
PubChem CID130426468
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol
SMILESC=C/C=C(O)\C=C/CC(O)CNCCC1CCCCC1
InChIInChI=1S/C17H29NO2/c1-2-7-16(19)10-6-11-17(20)14-18-13-12-15-8-4-3-5-9-15/h2,6-7,10,15,17-20H,1,3-5,8-9,11-14H2/b10-6-,16-7+
InChIKeyMQMBHONSCYKBCA-YRTLORKOSA-N
XLogP3.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol?
The IUPAC name of (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol (CID 130426468) is (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol.
What is the SMILES notation for (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol?
The canonical SMILES for (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol is C=C/C=C(O)\C=C/CC(O)CNCCC1CCCCC1.
What is the InChIKey of (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol?
The InChIKey is MQMBHONSCYKBCA-YRTLORKOSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-7-16(19)10-6-11-17(20)14-18-13-12-15-8-4-3-5-9-15/h2,6-7,10,15,17-20H,1,3-5,8-9,11-14H2/b10-6-,16-7+.
What are the key properties of (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol?
(4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol has a molecular weight of 279.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-1-(2-cyclohexylethylamino)nona-4,6,8-triene-2,6-diol is sourced from PubChem (CID 130426468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).