5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol

C21H33NO — CID 139836605

IUPAC5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol
SMILESCCCC1(O)C=CC=C(CN(CC)C/C=C/C#CC(C)(C)C)C1
InChIInChI=1S/C21H33NO/c1-6-13-21(23)15-11-12-19(17-21)18-22(7-2)16-10-8-9-14-20(3,4)5/h8,10-12,15,23H,6-7,13,16-18H2,1-5H3/b10-8+
InChIKeySHERNXTUGKIHOI-CSKARUKUSA-N
MW315.50 g/mol
LogP4.33
Rot. Bonds7

About 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol

5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol (PubChem CID 139836605) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol
PubChem CID139836605
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol
SMILESCCCC1(O)C=CC=C(CN(CC)C/C=C/C#CC(C)(C)C)C1
InChIInChI=1S/C21H33NO/c1-6-13-21(23)15-11-12-19(17-21)18-22(7-2)16-10-8-9-14-20(3,4)5/h8,10-12,15,23H,6-7,13,16-18H2,1-5H3/b10-8+
InChIKeySHERNXTUGKIHOI-CSKARUKUSA-N
XLogP4.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

1-[3-(Dimethylamino)propyl]-5-ethylcyclohexa-2,4-dien-1-ol
CID 153977615
1-[3-(Diethylamino)propyl]-5-methylbenzo[7]annulen-1-ol
CID 154089442
(3E,4Z)-3-ethylidene-6-methylidene-8-[4-methyl-1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]octa-1,4-dien-2-ol
CID 144282865
(2S)-4-[(3Z,5E)-deca-3,5-dien-8-yn-5-yl]-2-methyl-1-prop-2-enylpiperidin-4-ol
CID 168912848

Frequently Asked Questions

What is the IUPAC name of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol (CID 139836605) is 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol is CCCC1(O)C=CC=C(CN(CC)C/C=C/C#CC(C)(C)C)C1.
What is the InChIKey of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol?
The InChIKey is SHERNXTUGKIHOI-CSKARUKUSA-N. The full InChI is InChI=1S/C21H33NO/c1-6-13-21(23)15-11-12-19(17-21)18-22(7-2)16-10-8-9-14-20(3,4)5/h8,10-12,15,23H,6-7,13,16-18H2,1-5H3/b10-8+.
What are the key properties of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol?
5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol has a molecular weight of 315.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]-1-propylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139836605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).