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

C16H25BrO2 — CID 90362303

IUPACmethyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1CC/C(C)=C/C(=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/b11-10+/t13-,14+/m1/s1
InChIKeyRHDAFEPGGPRPGS-ZICGXABRSA-N
MW329.28 g/mol
LogP4.64
Rot. Bonds4

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

methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate (PubChem CID 90362303) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
PubChem CID90362303
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Namemethyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate
SMILESC=C1CC[C@H](Br)C(C)(C)[C@@H]1CC/C(C)=C/C(=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/b11-10+/t13-,14+/m1/s1
InChIKeyRHDAFEPGGPRPGS-ZICGXABRSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate (CID 90362303) is methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-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]1CC/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
The InChIKey is RHDAFEPGGPRPGS-ZICGXABRSA-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/b11-10+/t13-,14+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate?
methyl (E)-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 (E)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoate is sourced from PubChem (CID 90362303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).