methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate

C19H31NO3 — CID 130373149

IUPACmethyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate
SMILESC=C(/C=C(\C=C(/C)CCCN)OCC1CCCCC1)C(=O)OC
InChIInChI=1S/C19H31NO3/c1-15(8-7-11-20)12-18(13-16(2)19(21)22-3)23-14-17-9-5-4-6-10-17/h12-13,17H,2,4-11,14,20H2,1,3H3/b15-12+,18-13+
InChIKeyKVSLKKRQHDCKMY-PYEASBQRSA-N
MW321.46 g/mol
LogP3.88
Rot. Bonds9

About methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate

methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate (PubChem CID 130373149) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate
PubChem CID130373149
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Namemethyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate
SMILESC=C(/C=C(\C=C(/C)CCCN)OCC1CCCCC1)C(=O)OC
InChIInChI=1S/C19H31NO3/c1-15(8-7-11-20)12-18(13-16(2)19(21)22-3)23-14-17-9-5-4-6-10-17/h12-13,17H,2,4-11,14,20H2,1,3H3/b15-12+,18-13+
InChIKeyKVSLKKRQHDCKMY-PYEASBQRSA-N
XLogP3.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate?
The IUPAC name of methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate (CID 130373149) is methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate.
What is the SMILES notation for methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate?
The canonical SMILES for methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate is C=C(/C=C(\C=C(/C)CCCN)OCC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate?
The InChIKey is KVSLKKRQHDCKMY-PYEASBQRSA-N. The full InChI is InChI=1S/C19H31NO3/c1-15(8-7-11-20)12-18(13-16(2)19(21)22-3)23-14-17-9-5-4-6-10-17/h12-13,17H,2,4-11,14,20H2,1,3H3/b15-12+,18-13+.
What are the key properties of methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate?
methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate has a molecular weight of 321.46 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5E)-9-amino-4-(cyclohexylmethoxy)-6-methyl-2-methylidenenona-3,5-dienoate is sourced from PubChem (CID 130373149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).