(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate

C12H19BrO2 — CID 101240124

IUPAC(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
SMILESC=C1CCC(Br)C(C)(C)C1COC(C)=O
InChIInChI=1S/C12H19BrO2/c1-8-5-6-11(13)12(3,4)10(8)7-15-9(2)14/h10-11H,1,5-7H2,2-4H3
InChIKeyBIWALZIMGZJNPL-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.31
Rot. Bonds2

About (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate

(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate (PubChem CID 101240124) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate.

Molecular Properties

Compound Name(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
PubChem CID101240124
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
SMILESC=C1CCC(Br)C(C)(C)C1COC(C)=O
InChIInChI=1S/C12H19BrO2/c1-8-5-6-11(13)12(3,4)10(8)7-15-9(2)14/h10-11H,1,5-7H2,2-4H3
InChIKeyBIWALZIMGZJNPL-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.31
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

[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate
CID 163044794
[(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
[(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
[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
CID 11299798
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
[(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,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 53343296
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
cyclopropylmethyl acetate
CID 538333
[(7R)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-2-yl]methyl acetate
CID 54377646
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate?
The IUPAC name of (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate (CID 101240124) is (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate.
What is the SMILES notation for (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate?
The canonical SMILES for (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate is C=C1CCC(Br)C(C)(C)C1COC(C)=O.
What is the InChIKey of (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate?
The InChIKey is BIWALZIMGZJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-8-5-6-11(13)12(3,4)10(8)7-15-9(2)14/h10-11H,1,5-7H2,2-4H3.
What are the key properties of (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate?
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate has a molecular weight of 275.19 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate is sourced from PubChem (CID 101240124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).