(E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine

C16H27NO — CID 44516380

IUPAC(E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine
SMILESCO/N=C1\[C@@H](C(C)C)CC[C@H](C)[C@]12C=C(C)CC2
InChIInChI=1S/C16H27NO/c1-11(2)14-7-6-13(4)16(15(14)17-18-5)9-8-12(3)10-16/h10-11,13-14H,6-9H2,1-5H3/b17-15+/t13-,14+,16-/m0/s1
InChIKeyPMXFPCNLJRRQID-WLHPEJTHSA-N
MW249.40 g/mol
LogP4.42
Rot. Bonds2

About (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine

(E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine (PubChem CID 44516380) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine.

Molecular Properties

Compound Name(E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine
PubChem CID44516380
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine
SMILESCO/N=C1\[C@@H](C(C)C)CC[C@H](C)[C@]12C=C(C)CC2
InChIInChI=1S/C16H27NO/c1-11(2)14-7-6-13(4)16(15(14)17-18-5)9-8-12(3)10-16/h10-11,13-14H,6-9H2,1-5H3/b17-15+/t13-,14+,16-/m0/s1
InChIKeyPMXFPCNLJRRQID-WLHPEJTHSA-N
XLogP4.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine?
The IUPAC name of (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine (CID 44516380) is (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine.
What is the SMILES notation for (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine?
The canonical SMILES for (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine is CO/N=C1\[C@@H](C(C)C)CC[C@H](C)[C@]12C=C(C)CC2.
What is the InChIKey of (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine?
The InChIKey is PMXFPCNLJRRQID-WLHPEJTHSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(2)14-7-6-13(4)16(15(14)17-18-5)9-8-12(3)10-16/h10-11,13-14H,6-9H2,1-5H3/b17-15+/t13-,14+,16-/m0/s1.
What are the key properties of (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine?
(E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine has a molecular weight of 249.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S,9R)-N-methoxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-imine is sourced from PubChem (CID 44516380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).