(1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol

C17H31NO2 — CID 71227672

IUPAC(1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol
SMILESCO[C@H]1/C=C/CCCCC(N)CC/C(C)=C/C(C)[C@@H]1O
InChIInChI=1S/C17H31NO2/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14-17,19H,4-6,8,10-11,18H2,1-3H3/b9-7+,13-12+/t14?,15?,16-,17-/m0/s1
InChIKeyYBJHOEGCAOEHJN-HAUVTICQSA-N
MW281.44 g/mol
LogP3.18
Rot. Bonds1

About (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol

(1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol (PubChem CID 71227672) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol.

Molecular Properties

Compound Name(1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol
PubChem CID71227672
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol
SMILESCO[C@H]1/C=C/CCCCC(N)CC/C(C)=C/C(C)[C@@H]1O
InChIInChI=1S/C17H31NO2/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14-17,19H,4-6,8,10-11,18H2,1-3H3/b9-7+,13-12+/t14?,15?,16-,17-/m0/s1
InChIKeyYBJHOEGCAOEHJN-HAUVTICQSA-N
XLogP3.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol?
The IUPAC name of (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol (CID 71227672) is (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol.
What is the SMILES notation for (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol?
The canonical SMILES for (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol is CO[C@H]1/C=C/CCCCC(N)CC/C(C)=C/C(C)[C@@H]1O.
What is the InChIKey of (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol?
The InChIKey is YBJHOEGCAOEHJN-HAUVTICQSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14-17,19H,4-6,8,10-11,18H2,1-3H3/b9-7+,13-12+/t14?,15?,16-,17-/m0/s1.
What are the key properties of (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol?
(1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol has a molecular weight of 281.44 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol is sourced from PubChem (CID 71227672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).