(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol

C18H33NO2 — CID 71236103

IUPAC(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
SMILESCCN1CCCCC/C=C/[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)C1
InChIInChI=1S/C18H33NO2/c1-5-19-12-10-8-6-7-9-11-17(21-4)18(20)16(3)13-15(2)14-19/h9,11,13,16-18,20H,5-8,10,12,14H2,1-4H3/b11-9+,15-13-/t16-,17+,18+/m1/s1
InChIKeyFBGOFIYMLLJFLU-ZINLGJFASA-N
MW295.47 g/mol
LogP3.40
Rot. Bonds2

About (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol

(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol (PubChem CID 71236103) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol.

Molecular Properties

Compound Name(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
PubChem CID71236103
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
SMILESCCN1CCCCC/C=C/[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)C1
InChIInChI=1S/C18H33NO2/c1-5-19-12-10-8-6-7-9-11-17(21-4)18(20)16(3)13-15(2)14-19/h9,11,13,16-18,20H,5-8,10,12,14H2,1-4H3/b11-9+,15-13-/t16-,17+,18+/m1/s1
InChIKeyFBGOFIYMLLJFLU-ZINLGJFASA-N
XLogP3.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol?
The IUPAC name of (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol (CID 71236103) is (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol.
What is the SMILES notation for (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol?
The canonical SMILES for (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol is CCN1CCCCC/C=C/[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)C1.
What is the InChIKey of (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol?
The InChIKey is FBGOFIYMLLJFLU-ZINLGJFASA-N. The full InChI is InChI=1S/C18H33NO2/c1-5-19-12-10-8-6-7-9-11-17(21-4)18(20)16(3)13-15(2)14-19/h9,11,13,16-18,20H,5-8,10,12,14H2,1-4H3/b11-9+,15-13-/t16-,17+,18+/m1/s1.
What are the key properties of (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol?
(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol has a molecular weight of 295.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol is sourced from PubChem (CID 71236103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).