3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

C10H15BrO — CID 71604756

IUPAC3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(Br)C(C)(C)C(C=O)CC1
InChIInChI=1S/C10H15BrO/c1-7-4-5-8(6-12)10(2,3)9(7)11/h6,8H,4-5H2,1-3H3
InChIKeyVBBPTKQNFGXLHP-UHFFFAOYSA-N
MW231.13 g/mol
LogP3.29
Rot. Bonds1

About 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 71604756) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID71604756
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=C(Br)C(C)(C)C(C=O)CC1
InChIInChI=1S/C10H15BrO/c1-7-4-5-8(6-12)10(2,3)9(7)11/h6,8H,4-5H2,1-3H3
InChIKeyVBBPTKQNFGXLHP-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde
CID 134922617
trans-(1R,3R)-2,2-dimethylcyclobutane-1,3-dicarbaldehyde
CID 93496108
2-methyl-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 105435846
2,3,6-trimethylcyclohex-2-ene-1-carbaldehyde
CID 87129296
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338039
2,2,3,3-tetramethylcyclopentane-1-carbaldehyde
CID 89229755
2-methylcyclohex-3-ene-1,2-dicarbaldehyde
CID 54012378
2-(dimethylamino)-3-methylcyclopent-2-ene-1-carbaldehyde
CID 175086713
CID 175769076
CID 175769076
hafnium;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene
CID 175743321
(1R,2R)-2-(4-bromophenyl)-4-methylcyclohex-3-ene-1,3-dicarbaldehyde
CID 102406675

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde (CID 71604756) is 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=C(Br)C(C)(C)C(C=O)CC1.
What is the InChIKey of 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is VBBPTKQNFGXLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-7-4-5-8(6-12)10(2,3)9(7)11/h6,8H,4-5H2,1-3H3.
What are the key properties of 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 231.13 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 71604756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).