methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate

C16H25BrO2 — CID 123787425

IUPACmethyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1CCC(C)=CC(=O)OC
InChIInChI=1S/C16H25BrO2/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h10,13-14H,2,6-9H2,1,3-5H3/t13-,14+/m1/s1
InChIKeyRHDAFEPGGPRPGS-KGLIPLIRSA-N
MW329.28 g/mol
LogP4.64
Rot. Bonds4

About methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate

methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate (PubChem CID 123787425) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
PubChem CID123787425
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Namemethyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1CCC(C)=CC(=O)OC
InChIInChI=1S/C16H25BrO2/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h10,13-14H,2,6-9H2,1,3-5H3/t13-,14+/m1/s1
InChIKeyRHDAFEPGGPRPGS-KGLIPLIRSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.64
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'}, {'alert_name': 'Michael_acceptor_1', '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-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
CID 101712604
methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate
CID 134855132
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-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 138966920
[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 101117436
methyl (2E,4E,6E,8E)-9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 15108264
methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
CID 90362303
methyl (2E,6E)-9-[(5S)-5-bromo-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,6-dienoate
CID 90362319
Methyl 9-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 91009355
Methyl 9-(5-bromo-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,6-dienoate
CID 123461519

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
The IUPAC name of methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate (CID 123787425) is methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
The canonical SMILES for methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate is C=C1CC[C@H](Br)C(C)(C)[C@@H]1CCC(C)=CC(=O)OC.
What is the InChIKey of methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
The InChIKey is RHDAFEPGGPRPGS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h10,13-14H,2,6-9H2,1,3-5H3/t13-,14+/m1/s1.
What are the key properties of methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate has a molecular weight of 329.28 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate is sourced from PubChem (CID 123787425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).