ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol

C15H27NO2 — CID 142508075

IUPACethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol
SMILESC=C/C=C(\C=C/C)/C=C/[C@H](O)C(CO)NC.CC
InChIInChI=1S/C13H21NO2.C2H6/c1-4-6-11(7-5-2)8-9-13(16)12(10-15)14-3;1-2/h4-9,12-16H,1,10H2,2-3H3;1-2H3/b7-5-,9-8+,11-6+;/t12?,13-;/m0./s1
InChIKeyJXARCIDEKSOZJM-LJJKBPICSA-N
MW253.39 g/mol
LogP2.20
Rot. Bonds7

About ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol

ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol (PubChem CID 142508075) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol.

Molecular Properties

Compound Nameethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol
PubChem CID142508075
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol
SMILESC=C/C=C(\C=C/C)/C=C/[C@H](O)C(CO)NC.CC
InChIInChI=1S/C13H21NO2.C2H6/c1-4-6-11(7-5-2)8-9-13(16)12(10-15)14-3;1-2/h4-9,12-16H,1,10H2,2-3H3;1-2H3/b7-5-,9-8+,11-6+;/t12?,13-;/m0./s1
InChIKeyJXARCIDEKSOZJM-LJJKBPICSA-N
XLogP2.20
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol?
The IUPAC name of ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol (CID 142508075) is ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol.
What is the SMILES notation for ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol?
The canonical SMILES for ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol is C=C/C=C(\C=C/C)/C=C/[C@H](O)C(CO)NC.CC.
What is the InChIKey of ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol?
The InChIKey is JXARCIDEKSOZJM-LJJKBPICSA-N. The full InChI is InChI=1S/C13H21NO2.C2H6/c1-4-6-11(7-5-2)8-9-13(16)12(10-15)14-3;1-2/h4-9,12-16H,1,10H2,2-3H3;1-2H3/b7-5-,9-8+,11-6+;/t12?,13-;/m0./s1.
What are the key properties of ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol?
ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol has a molecular weight of 253.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,4E,6E)-2-(methylamino)-6-[(Z)-prop-1-enyl]nona-4,6,8-triene-1,3-diol is sourced from PubChem (CID 142508075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).