(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride

C11H19ClO — CID 3084750

IUPAC(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cl
InChIInChI=1S/C11H19ClO/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyXZZVZSVCQGUKOJ-KXUCPTDWSA-N
MW202.72 g/mol
LogP3.46
Rot. Bonds2

About (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride

(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride (PubChem CID 3084750) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride
PubChem CID3084750
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cl
InChIInChI=1S/C11H19ClO/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyXZZVZSVCQGUKOJ-KXUCPTDWSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride?
The IUPAC name of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride (CID 3084750) is (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride?
The canonical SMILES for (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cl.
What is the InChIKey of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride?
The InChIKey is XZZVZSVCQGUKOJ-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H19ClO/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride?
(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride has a molecular weight of 202.72 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 3084750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).