methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate

C16H27BrO2 — CID 138964942

IUPACmethyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1C(C)CCC(Br)C1(C)C
InChIInChI=1S/C16H27BrO2/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h10,12-14H,6-9H2,1-5H3/b11-10+
InChIKeyHCRJIAFQTZPUGK-ZHACJKMWSA-N
MW331.29 g/mol
LogP4.72
Rot. Bonds4

About methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate

methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate (PubChem CID 138964942) has the molecular formula C16H27BrO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
PubChem CID138964942
Molecular FormulaC16H27BrO2
Molecular Weight331.29 g/mol
Exact Mass330.12
IUPAC Namemethyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1C(C)CCC(Br)C1(C)C
InChIInChI=1S/C16H27BrO2/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h10,12-14H,6-9H2,1-5H3/b11-10+
InChIKeyHCRJIAFQTZPUGK-ZHACJKMWSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
methyl (Z)-6-bromo-3-methylhex-2-enoate
CID 11333510
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 11407076
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
methyl (Z)-3-methylpent-2-enoate
CID 12524083

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate (CID 138964942) is methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate is COC(=O)/C=C(\C)CCC1C(C)CCC(Br)C1(C)C.
What is the InChIKey of methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate?
The InChIKey is HCRJIAFQTZPUGK-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H27BrO2/c1-11(10-15(18)19-5)6-8-13-12(2)7-9-14(17)16(13,3)4/h10,12-14H,6-9H2,1-5H3/b11-10+.
What are the key properties of methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate?
methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate has a molecular weight of 331.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate is sourced from PubChem (CID 138964942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).