[(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine

C19H27NO3 — CID 143319979

IUPAC[(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine
SMILESC=C/C(OC)=C(\C=C/C)C(=C)/C=C\C/C=C1\COC(CN)CO1
InChIInChI=1S/C19H27NO3/c1-5-9-18(19(6-2)21-4)15(3)10-7-8-11-16-13-23-17(12-20)14-22-16/h5-7,9-11,17H,2-3,8,12-14,20H2,1,4H3/b9-5-,10-7-,16-11+,19-18-
InChIKeyBPLAVHUPPCKYJQ-LCFIHSGHSA-N
MW317.43 g/mol
LogP3.41
Rot. Bonds8

About [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine

[(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine (PubChem CID 143319979) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine.

Molecular Properties

Compound Name[(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine
PubChem CID143319979
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine
SMILESC=C/C(OC)=C(\C=C/C)C(=C)/C=C\C/C=C1\COC(CN)CO1
InChIInChI=1S/C19H27NO3/c1-5-9-18(19(6-2)21-4)15(3)10-7-8-11-16-13-23-17(12-20)14-22-16/h5-7,9-11,17H,2-3,8,12-14,20H2,1,4H3/b9-5-,10-7-,16-11+,19-18-
InChIKeyBPLAVHUPPCKYJQ-LCFIHSGHSA-N
XLogP3.41
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine?
The IUPAC name of [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine (CID 143319979) is [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine.
What is the SMILES notation for [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine?
The canonical SMILES for [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine is C=C/C(OC)=C(\C=C/C)C(=C)/C=C\C/C=C1\COC(CN)CO1.
What is the InChIKey of [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine?
The InChIKey is BPLAVHUPPCKYJQ-LCFIHSGHSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-9-18(19(6-2)21-4)15(3)10-7-8-11-16-13-23-17(12-20)14-22-16/h5-7,9-11,17H,2-3,8,12-14,20H2,1,4H3/b9-5-,10-7-,16-11+,19-18-.
What are the key properties of [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine?
[(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine has a molecular weight of 317.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-[(3Z,6Z)-7-methoxy-5-methylidene-6-[(Z)-prop-1-enyl]nona-3,6,8-trienylidene]-1,4-dioxan-2-yl]methanamine is sourced from PubChem (CID 143319979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).