bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate

C83H96O6 — CID 157158807

IUPACbis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate
SMILESC1=CC(c2ccccc2)CCC1.C1=CC(c2ccccc2)CCC1.C=C(C)[C@@H]1CC=C(C)[C@@H](c2ccccc2)C1.C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2ccccc2)C1.O=C(OC1C=CCCC1)c1ccccc1.O=C(OC1C=CCCC1)c1ccccc1
InChIInChI=1S/C17H20O2.C16H20.2C13H14O2.2C12H14/c1-12(2)15-10-9-13(3)16(11-15)19-17(18)14-7-5-4-6-8-14;1-12(2)15-10-9-13(3)16(11-15)14-7-5-4-6-8-14;2*14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-9,15-16H,1,10-11H2,2-3H3;4-9,15-16H,1,10-11H2,2-3H3;2*1,3-5,7-9,12H,2,6,10H2;2*1,3-5,7-9,12H,2,6,10H2/t15-,16-;15-,16+;;;;/m11..../s1
InChIKeyAMCZEHSGHHKBAV-VQXRZUBCSA-N
MW1189.67 g/mol
LogP21.77
Rot. Bonds11

About bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate

bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate (PubChem CID 157158807) has the molecular formula C83H96O6 and a molecular weight of 1189.67 g/mol. Its IUPAC name is bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Namebis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate
PubChem CID157158807
Molecular FormulaC83H96O6
Molecular Weight1189.67 g/mol
Exact Mass1188.72
IUPAC Namebis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate
SMILESC1=CC(c2ccccc2)CCC1.C1=CC(c2ccccc2)CCC1.C=C(C)[C@@H]1CC=C(C)[C@@H](c2ccccc2)C1.C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2ccccc2)C1.O=C(OC1C=CCCC1)c1ccccc1.O=C(OC1C=CCCC1)c1ccccc1
InChIInChI=1S/C17H20O2.C16H20.2C13H14O2.2C12H14/c1-12(2)15-10-9-13(3)16(11-15)19-17(18)14-7-5-4-6-8-14;1-12(2)15-10-9-13(3)16(11-15)14-7-5-4-6-8-14;2*14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-9,15-16H,1,10-11H2,2-3H3;4-9,15-16H,1,10-11H2,2-3H3;2*1,3-5,7-9,12H,2,6,10H2;2*1,3-5,7-9,12H,2,6,10H2/t15-,16-;15-,16+;;;;/m11..../s1
InChIKeyAMCZEHSGHHKBAV-VQXRZUBCSA-N
XLogP21.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.67
LogP ≤ 521.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-phenylacetate
CID 3085725
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
1-methoxy-4-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene
CID 101145229
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
CID 102203539
ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
CID 135315960
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] nitrite
CID 169007971

Frequently Asked Questions

What is the IUPAC name of bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate?
The IUPAC name of bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate (CID 157158807) is bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate?
The canonical SMILES for bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate is C1=CC(c2ccccc2)CCC1.C1=CC(c2ccccc2)CCC1.C=C(C)[C@@H]1CC=C(C)[C@@H](c2ccccc2)C1.C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2ccccc2)C1.O=C(OC1C=CCCC1)c1ccccc1.O=C(OC1C=CCCC1)c1ccccc1.
What is the InChIKey of bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate?
The InChIKey is AMCZEHSGHHKBAV-VQXRZUBCSA-N. The full InChI is InChI=1S/C17H20O2.C16H20.2C13H14O2.2C12H14/c1-12(2)15-10-9-13(3)16(11-15)19-17(18)14-7-5-4-6-8-14;1-12(2)15-10-9-13(3)16(11-15)14-7-5-4-6-8-14;2*14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-9,15-16H,1,10-11H2,2-3H3;4-9,15-16H,1,10-11H2,2-3H3;2*1,3-5,7-9,12H,2,6,10H2;2*1,3-5,7-9,12H,2,6,10H2/t15-,16-;15-,16+;;;;/m11..../s1.
What are the key properties of bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate?
bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate has a molecular weight of 1189.67 g/mol, XLogP of 21.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohex-2-en-1-ylbenzene);bis(cyclohex-2-en-1-yl benzoate);[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene;[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 157158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).