(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine

C20H33NO — CID 15966307

IUPAC(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
SMILESCCCO/N=C(\C)C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C20H33NO/c1-6-12-22-21-14(2)13-17-15-8-9-16-18(15)19(3,4)10-7-11-20(16,17)5/h13,15-16,18H,6-12H2,1-5H3/b17-13?,21-14+/t15-,16-,18+,20+/m1/s1
InChIKeyRMWSHIKXQXYPAJ-FZNQPCQRSA-N
MW303.49 g/mol
LogP5.59
Rot. Bonds4

About (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine

(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine (PubChem CID 15966307) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine.

Molecular Properties

Compound Name(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
PubChem CID15966307
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
SMILESCCCO/N=C(\C)C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C20H33NO/c1-6-12-22-21-14(2)13-17-15-8-9-16-18(15)19(3,4)10-7-11-20(16,17)5/h13,15-16,18H,6-12H2,1-5H3/b17-13?,21-14+/t15-,16-,18+,20+/m1/s1
InChIKeyRMWSHIKXQXYPAJ-FZNQPCQRSA-N
XLogP5.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
The IUPAC name of (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine (CID 15966307) is (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine.
What is the SMILES notation for (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
The canonical SMILES for (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine is CCCO/N=C(\C)C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C.
What is the InChIKey of (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
The InChIKey is RMWSHIKXQXYPAJ-FZNQPCQRSA-N. The full InChI is InChI=1S/C20H33NO/c1-6-12-22-21-14(2)13-17-15-8-9-16-18(15)19(3,4)10-7-11-20(16,17)5/h13,15-16,18H,6-12H2,1-5H3/b17-13?,21-14+/t15-,16-,18+,20+/m1/s1.
What are the key properties of (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
(E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine has a molecular weight of 303.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-propoxy-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine is sourced from PubChem (CID 15966307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).