6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol

C19H35NO — CID 166991092

IUPAC6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
SMILESCC(C)(O)CCCCC1CCC2/C(=C/CN)CCCC12C
InChIInChI=1S/C19H35NO/c1-18(2,21)12-5-4-8-16-9-10-17-15(11-14-20)7-6-13-19(16,17)3/h11,16-17,21H,4-10,12-14,20H2,1-3H3/b15-11+
InChIKeyHCNVSYPTPNCKLP-RVDMUPIBSA-N
MW293.49 g/mol
LogP4.42
Rot. Bonds6

About 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol

6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol (PubChem CID 166991092) has the molecular formula C19H35NO and a molecular weight of 293.49 g/mol. Its IUPAC name is 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol.

Molecular Properties

Compound Name6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
PubChem CID166991092
Molecular FormulaC19H35NO
Molecular Weight293.49 g/mol
Exact Mass293.27
IUPAC Name6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
SMILESCC(C)(O)CCCCC1CCC2/C(=C/CN)CCCC12C
InChIInChI=1S/C19H35NO/c1-18(2,21)12-5-4-8-16-9-10-17-15(11-14-20)7-6-13-19(16,17)3/h11,16-17,21H,4-10,12-14,20H2,1-3H3/b15-11+
InChIKeyHCNVSYPTPNCKLP-RVDMUPIBSA-N
XLogP4.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
CID 166991356
6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 67646679
(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
CID 67742679
cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
CID 134477300
(5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
CID 130344023
(1R,2S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2,3-dihydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 44632015
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145388633
1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143183578
[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate
CID 88949121
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(7-hydroxy-7-methyloctyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11597177
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145388612
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147

Frequently Asked Questions

What is the IUPAC name of 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?
The IUPAC name of 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol (CID 166991092) is 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol.
What is the SMILES notation for 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?
The canonical SMILES for 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol is CC(C)(O)CCCCC1CCC2/C(=C/CN)CCCC12C.
What is the InChIKey of 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?
The InChIKey is HCNVSYPTPNCKLP-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H35NO/c1-18(2,21)12-5-4-8-16-9-10-17-15(11-14-20)7-6-13-19(16,17)3/h11,16-17,21H,4-10,12-14,20H2,1-3H3/b15-11+.
What are the key properties of 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?
6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol has a molecular weight of 293.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol is sourced from PubChem (CID 166991092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).