(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene

C13H19Br — CID 59456521

IUPAC(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene
SMILESC/C=C1\CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C13H19Br/c1-3-11-6-7-12-10(9-14)5-4-8-13(11,12)2/h3,9,12H,4-8H2,1-2H3/b10-9+,11-3+/t12-,13+/m0/s1
InChIKeyIHOCICUGLIPCHX-HFYVLVIESA-N
MW255.20 g/mol
LogP4.81
Rot. Bonds

About (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene

(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene (PubChem CID 59456521) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene.

Molecular Properties

Compound Name(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene
PubChem CID59456521
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene
SMILESC/C=C1\CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C13H19Br/c1-3-11-6-7-12-10(9-14)5-4-8-13(11,12)2/h3,9,12H,4-8H2,1-2H3/b10-9+,11-3+/t12-,13+/m0/s1
InChIKeyIHOCICUGLIPCHX-HFYVLVIESA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(7E)-7-(bromomethylidene)-3,3a-dimethyl-4,5,6,7a-tetrahydro-1H-indene
CID 143477699
(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
CID 21160609
(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
CID 91344064
1-[(1S,3aR,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 67493624
(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol
CID 143477680
1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 59456514
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
(9S,13S,14S)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54336672
(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958329
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923

Frequently Asked Questions

What is the IUPAC name of (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene?
The IUPAC name of (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene (CID 59456521) is (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene.
What is the SMILES notation for (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene?
The canonical SMILES for (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene is C/C=C1\CC[C@H]2/C(=C/Br)CCC[C@]12C.
What is the InChIKey of (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene?
The InChIKey is IHOCICUGLIPCHX-HFYVLVIESA-N. The full InChI is InChI=1S/C13H19Br/c1-3-11-6-7-12-10(9-14)5-4-8-13(11,12)2/h3,9,12H,4-8H2,1-2H3/b10-9+,11-3+/t12-,13+/m0/s1.
What are the key properties of (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene?
(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene has a molecular weight of 255.20 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene is sourced from PubChem (CID 59456521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).