[1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate

C17H25BrO2 — CID 163111703

IUPAC[1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate
SMILESC=C1CC=CC(C)(C)C1CC=C(C)C(CBr)OC(C)=O
InChIInChI=1S/C17H25BrO2/c1-12-7-6-10-17(4,5)15(12)9-8-13(2)16(11-18)20-14(3)19/h6,8,10,15-16H,1,7,9,11H2,2-5H3
InChIKeyNTWOILADUOEZNY-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.81
Rot. Bonds5

About [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate

[1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate (PubChem CID 163111703) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate
PubChem CID163111703
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name[1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate
SMILESC=C1CC=CC(C)(C)C1CC=C(C)C(CBr)OC(C)=O
InChIInChI=1S/C17H25BrO2/c1-12-7-6-10-17(4,5)15(12)9-8-13(2)16(11-18)20-14(3)19/h6,8,10,15-16H,1,7,9,11H2,2-5H3
InChIKeyNTWOILADUOEZNY-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.81
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

alpha-Isomethylionyl acetate
CID 6437467
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
CID 103607
[(Z,2S)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 162871883
Acetyl a-Ionol
CID 5363620
3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
CID 109469
[(2Z,4E,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
CID 134887385
1-Methyl-3-(2,6,6-trimethylcyclohex-2-enyl)allyl isobutyrate
CID 16205922
4-(2,6,6-Trimethylcyclohex-2-EN-1-YL)but-3-EN-2-YL 2-methylpropanoate
CID 53422504
alpha-Isomethylionyl acetate, (2R)-(+/-)-
CID 71587886
alpha-Isomethylionyl acetate, (2R)-(+)-
CID 71587887
alpha-Isomethylionyl acetate, (2R)-(-)-
CID 71587888
alpha-Isomethylionyl acetate, (2S)-(-)-
CID 71587889

Frequently Asked Questions

What is the IUPAC name of [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate?
The IUPAC name of [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate (CID 163111703) is [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate.
What is the SMILES notation for [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate?
The canonical SMILES for [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate is C=C1CC=CC(C)(C)C1CC=C(C)C(CBr)OC(C)=O.
What is the InChIKey of [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate?
The InChIKey is NTWOILADUOEZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-12-7-6-10-17(4,5)15(12)9-8-13(2)16(11-18)20-14(3)19/h6,8,10,15-16H,1,7,9,11H2,2-5H3.
What are the key properties of [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate?
[1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate has a molecular weight of 341.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-5-(2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl)-3-methylpent-3-en-2-yl] acetate is sourced from PubChem (CID 163111703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).