(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol

C17H31NO2 — CID 144515527

IUPAC(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol
SMILESCCN1CCCCC/C=C/C(OC)C(O)C/C=C(/C)C1
InChIInChI=1S/C17H31NO2/c1-4-18-13-9-7-5-6-8-10-17(20-3)16(19)12-11-15(2)14-18/h8,10-11,16-17,19H,4-7,9,12-14H2,1-3H3/b10-8+,15-11-
InChIKeyDURFIAYJQAMXFO-TYQAZIJWSA-N
MW281.44 g/mol
LogP3.15
Rot. Bonds2

About (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol

(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol (PubChem CID 144515527) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol.

Molecular Properties

Compound Name(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol
PubChem CID144515527
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol
SMILESCCN1CCCCC/C=C/C(OC)C(O)C/C=C(/C)C1
InChIInChI=1S/C17H31NO2/c1-4-18-13-9-7-5-6-8-10-17(20-3)16(19)12-11-15(2)14-18/h8,10-11,16-17,19H,4-7,9,12-14H2,1-3H3/b10-8+,15-11-
InChIKeyDURFIAYJQAMXFO-TYQAZIJWSA-N
XLogP3.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236092
1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
CID 71236097
(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 71236102
(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236103
(3Z,5R,6S,7S,8E)-1-ethyl-3,5-dimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol
CID 71236104
(3Z,5R,6S,7S,8E)-7-methoxy-1,3,5-trimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236125
7-Methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 78044110
1-(6-Hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone
CID 78044114
9-Methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 78044119
1-Ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 78044120
7-Methoxy-1,3,5-trimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 78044140
5-Ethyl-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 123370122

Frequently Asked Questions

What is the IUPAC name of (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol?
The IUPAC name of (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol (CID 144515527) is (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol.
What is the SMILES notation for (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol?
The canonical SMILES for (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol is CCN1CCCCC/C=C/C(OC)C(O)C/C=C(/C)C1.
What is the InChIKey of (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol?
The InChIKey is DURFIAYJQAMXFO-TYQAZIJWSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-18-13-9-7-5-6-8-10-17(20-3)16(19)12-11-15(2)14-18/h8,10-11,16-17,19H,4-7,9,12-14H2,1-3H3/b10-8+,15-11-.
What are the key properties of (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol?
(3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol has a molecular weight of 281.44 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8E)-1-ethyl-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-6-ol is sourced from PubChem (CID 144515527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).