(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one

C9H13BrO — CID 132551745

IUPAC(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
SMILESC=C1C(=O)CC[C@@H](Br)C1(C)C
InChIInChI=1S/C9H13BrO/c1-6-7(11)4-5-8(10)9(6,2)3/h8H,1,4-5H2,2-3H3/t8-/m1/s1
InChIKeyWUINZLFUXRQEQI-MRVPVSSYSA-N
MW217.11 g/mol
LogP2.70
Rot. Bonds

About (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one

(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one (PubChem CID 132551745) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
PubChem CID132551745
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
SMILESC=C1C(=O)CC[C@@H](Br)C1(C)C
InChIInChI=1S/C9H13BrO/c1-6-7(11)4-5-8(10)9(6,2)3/h8H,1,4-5H2,2-3H3/t8-/m1/s1
InChIKeyWUINZLFUXRQEQI-MRVPVSSYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135049419
(3S)-3-methyl-2-methylidenecyclopentan-1-one
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CID 14321803
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CID 101144714
3-bromo-2,2-dimethylcyclohexane-1,4-dione
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CID 130992542
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762
5-bromo-6-methylidenepiperidin-2-one;propane
CID 177140636
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one?
The IUPAC name of (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one (CID 132551745) is (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one.
What is the SMILES notation for (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one?
The canonical SMILES for (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one is C=C1C(=O)CC[C@@H](Br)C1(C)C.
What is the InChIKey of (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one?
The InChIKey is WUINZLFUXRQEQI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13BrO/c1-6-7(11)4-5-8(10)9(6,2)3/h8H,1,4-5H2,2-3H3/t8-/m1/s1.
What are the key properties of (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one?
(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one has a molecular weight of 217.11 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one is sourced from PubChem (CID 132551745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).