[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate

C16H25BrO2 — CID 163044794

IUPAC[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate
SMILESC=C[C@@H](COC(C)=O)C[C@@H]1C(=C)CC[C@@H](Br)C1(C)C
InChIInChI=1S/C16H25BrO2/c1-6-13(10-19-12(3)18)9-14-11(2)7-8-15(17)16(14,4)5/h6,13-15H,1-2,7-10H2,3-5H3/t13-,14-,15-/m1/s1
InChIKeyAGXPZYPVDGCMPE-RBSFLKMASA-N
MW329.28 g/mol
LogP4.50
Rot. Bonds5

About [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate

[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate (PubChem CID 163044794) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate
PubChem CID163044794
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate
SMILESC=C[C@@H](COC(C)=O)C[C@@H]1C(=C)CC[C@@H](Br)C1(C)C
InChIInChI=1S/C16H25BrO2/c1-6-13(10-19-12(3)18)9-14-11(2)7-8-15(17)16(14,4)5/h6,13-15H,1-2,7-10H2,3-5H3/t13-,14-,15-/m1/s1
InChIKeyAGXPZYPVDGCMPE-RBSFLKMASA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.50
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

(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
2-ethenylheptyl acetate
CID 12794026
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
[(3R)-5-[(1S,4aS,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162903861
[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate
CID 167727019
(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
CID 11299798
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate?
The IUPAC name of [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate (CID 163044794) is [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate.
What is the SMILES notation for [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate?
The canonical SMILES for [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate is C=C[C@@H](COC(C)=O)C[C@@H]1C(=C)CC[C@@H](Br)C1(C)C.
What is the InChIKey of [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate?
The InChIKey is AGXPZYPVDGCMPE-RBSFLKMASA-N. The full InChI is InChI=1S/C16H25BrO2/c1-6-13(10-19-12(3)18)9-14-11(2)7-8-15(17)16(14,4)5/h6,13-15H,1-2,7-10H2,3-5H3/t13-,14-,15-/m1/s1.
What are the key properties of [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate?
[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate has a molecular weight of 329.28 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate is sourced from PubChem (CID 163044794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).