7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol

C28H51NO — CID 142882349

IUPAC7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol
SMILESCCC1/C(=C/C=C2/CCC(N)C(C)C2)CCCC1(C)C(C)C(C)CCCC(C)(C)O
InChIInChI=1S/C28H51NO/c1-8-25-24(15-13-23-14-16-26(29)21(3)19-23)12-10-18-28(25,7)22(4)20(2)11-9-17-27(5,6)30/h13,15,20-22,25-26,30H,8-12,14,16-19,29H2,1-7H3/b23-13-,24-15+
InChIKeyAYCSGUYZXBGFEN-CCVCAZHBSA-N
MW417.72 g/mol
LogP7.42
Rot. Bonds8

About 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol

7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol (PubChem CID 142882349) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol.

Molecular Properties

Compound Name7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol
PubChem CID142882349
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC Name7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol
SMILESCCC1/C(=C/C=C2/CCC(N)C(C)C2)CCCC1(C)C(C)C(C)CCCC(C)(C)O
InChIInChI=1S/C28H51NO/c1-8-25-24(15-13-23-14-16-26(29)21(3)19-23)12-10-18-28(25,7)22(4)20(2)11-9-17-27(5,6)30/h13,15,20-22,25-26,30H,8-12,14,16-19,29H2,1-7H3/b23-13-,24-15+
InChIKeyAYCSGUYZXBGFEN-CCVCAZHBSA-N
XLogP7.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol with MolForge

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Related Compounds

6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(3S)-2-ethyl-3-[(E)-7-hydroxy-3,7-dimethyloct-2-en-2-yl]-3-methylcyclohexylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89075791
cis-(1S,3Z,4R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 20839694
trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 53464699
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane
CID 145194532
cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol
CID 88928379
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123608287

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol?
The IUPAC name of 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol (CID 142882349) is 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol.
What is the SMILES notation for 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol?
The canonical SMILES for 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol is CCC1/C(=C/C=C2/CCC(N)C(C)C2)CCCC1(C)C(C)C(C)CCCC(C)(C)O.
What is the InChIKey of 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol?
The InChIKey is AYCSGUYZXBGFEN-CCVCAZHBSA-N. The full InChI is InChI=1S/C28H51NO/c1-8-25-24(15-13-23-14-16-26(29)21(3)19-23)12-10-18-28(25,7)22(4)20(2)11-9-17-27(5,6)30/h13,15,20-22,25-26,30H,8-12,14,16-19,29H2,1-7H3/b23-13-,24-15+.
What are the key properties of 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol?
7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol has a molecular weight of 417.72 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol is sourced from PubChem (CID 142882349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).