(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde

C9H13BrO — CID 11009383

IUPAC(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(C)C[C@](Br)(C=O)CC1
InChIInChI=1S/C9H13BrO/c1-7-3-4-9(10,6-11)5-8(7)2/h6H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyUMIHCTLDYFFUAB-VIFPVBQESA-N
MW217.11 g/mol
LogP2.84
Rot. Bonds1

About (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde

(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 11009383) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID11009383
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(C)C[C@](Br)(C=O)CC1
InChIInChI=1S/C9H13BrO/c1-7-3-4-9(10,6-11)5-8(7)2/h6H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyUMIHCTLDYFFUAB-VIFPVBQESA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;1,2,4,4-tetramethylcyclohexene
CID 153358945
2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde
CID 118393067
(1-formyl-3,4-dimethylcyclohex-3-en-1-yl) cyclohexanecarboxylate
CID 101428496
(1R)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
CID 130705827
[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate
CID 132549778
1-[(1R)-3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl]ethanone
CID 118389211
2-[(1R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]acetaldehyde
CID 118393078
1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
CID 134980506
3-methylcyclopent-3-ene-1,1-dicarbaldehyde
CID 89079539
1,2,4-trimethyl-4-(2-methylpropyl)cyclohexene
CID 142035331
4,7,8-trimethyl-1-oxaspiro[4.5]dec-7-en-2-one
CID 15073434
(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903

Frequently Asked Questions

What is the IUPAC name of (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde (CID 11009383) is (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde is CC1=C(C)C[C@](Br)(C=O)CC1.
What is the InChIKey of (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is UMIHCTLDYFFUAB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13BrO/c1-7-3-4-9(10,6-11)5-8(7)2/h6H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde?
(1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 217.11 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-bromo-3,4-dimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 11009383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).