(1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol

C28H50N2O2 — CID 5384600

IUPAC(1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol
SMILESCN(C)[C@@H]1CC/C=C/CC/C=C/CC[C@H]1O.CN(C)[C@H]1CC/C=C/CC/C=C/CC[C@H]1O
InChIInChI=1S/2C14H25NO/c2*1-15(2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h2*5-8,13-14,16H,3-4,9-12H2,1-2H3/b2*7-5+,8-6+/t13-,14+;13-,14-/m01/s1
InChIKeyJFSBCMUGHCHBAL-MSRANALFSA-N
MW446.72 g/mol
LogP5.49
Rot. Bonds2

About (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol

(1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol (PubChem CID 5384600) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol.

Molecular Properties

Compound Name(1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol
PubChem CID5384600
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC Name(1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol
SMILESCN(C)[C@@H]1CC/C=C/CC/C=C/CC[C@H]1O.CN(C)[C@H]1CC/C=C/CC/C=C/CC[C@H]1O
InChIInChI=1S/2C14H25NO/c2*1-15(2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h2*5-8,13-14,16H,3-4,9-12H2,1-2H3/b2*7-5+,8-6+/t13-,14+;13-,14-/m01/s1
InChIKeyJFSBCMUGHCHBAL-MSRANALFSA-N
XLogP5.49
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol?
The IUPAC name of (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol (CID 5384600) is (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol.
What is the SMILES notation for (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol?
The canonical SMILES for (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol is CN(C)[C@@H]1CC/C=C/CC/C=C/CC[C@H]1O.CN(C)[C@H]1CC/C=C/CC/C=C/CC[C@H]1O.
What is the InChIKey of (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol?
The InChIKey is JFSBCMUGHCHBAL-MSRANALFSA-N. The full InChI is InChI=1S/2C14H25NO/c2*1-15(2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h2*5-8,13-14,16H,3-4,9-12H2,1-2H3/b2*7-5+,8-6+/t13-,14+;13-,14-/m01/s1.
What are the key properties of (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol?
(1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol has a molecular weight of 446.72 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,12R)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol;(1R,4E,8E,12S)-12-(dimethylamino)cyclododeca-4,8-dien-1-ol is sourced from PubChem (CID 5384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).