[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate

C17H26Br2O2 — CID 101117436

IUPAC[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1C/C=C(\C)C(CBr)OC(C)=O
InChIInChI=1S/C17H26Br2O2/c1-11-7-9-16(19)17(4,5)14(11)8-6-12(2)15(10-18)21-13(3)20/h6,14-16H,1,7-10H2,2-5H3/b12-6+/t14-,15?,16+/m1/s1
InChIKeyCAABAOKUTIAZRL-LXSBGXMYSA-N
MW422.20 g/mol
LogP5.41
Rot. Bonds5

About [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate

[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate (PubChem CID 101117436) has the molecular formula C17H26Br2O2 and a molecular weight of 422.20 g/mol. Its IUPAC name is [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
PubChem CID101117436
Molecular FormulaC17H26Br2O2
Molecular Weight422.20 g/mol
Exact Mass420.03
IUPAC Name[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1C/C=C(\C)C(CBr)OC(C)=O
InChIInChI=1S/C17H26Br2O2/c1-11-7-9-16(19)17(4,5)14(11)8-6-12(2)15(10-18)21-13(3)20/h6,14-16H,1,7-10H2,2-5H3/b12-6+/t14-,15?,16+/m1/s1
InChIKeyCAABAOKUTIAZRL-LXSBGXMYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.20
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z,2S)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 162871883
methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
CID 138964942
methyl (E)-5-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enoate
CID 138966602
methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
CID 90362303
methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
CID 123787425
methyl (E)-5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
CID 144347724
[(Z)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 11004353
[1-Bromo-5-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-3-en-2-yl] acetate
CID 85363211
[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 102379788
[(5R,7S)-7-bromo-2-(bromomethyl)-3,6,6-trimethyl-5,5a,7,8,9,9a-hexahydro-2H-1-benzoxepin-5-yl] acetate
CID 124079523
[(Z,2R)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 162871882
[1-Bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate
CID 163111703

Frequently Asked Questions

What is the IUPAC name of [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate (CID 101117436) is [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate is C=C1CC[C@H](Br)C(C)(C)[C@@H]1C/C=C(\C)C(CBr)OC(C)=O.
What is the InChIKey of [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate?
The InChIKey is CAABAOKUTIAZRL-LXSBGXMYSA-N. The full InChI is InChI=1S/C17H26Br2O2/c1-11-7-9-16(19)17(4,5)14(11)8-6-12(2)15(10-18)21-13(3)20/h6,14-16H,1,7-10H2,2-5H3/b12-6+/t14-,15?,16+/m1/s1.
What are the key properties of [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate?
[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate has a molecular weight of 422.20 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate is sourced from PubChem (CID 101117436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).