(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride

C9H15ClO — CID 89393215

IUPAC(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
SMILESC[C@H]1CC[C@H](C(=O)Cl)[C@@H](C)C1
InChIInChI=1S/C9H15ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyCXLKAPSTAPLWFJ-FXQIFTODSA-N
MW174.67 g/mol
LogP2.82
Rot. Bonds1

About (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride

(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride (PubChem CID 89393215) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
PubChem CID89393215
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
SMILESC[C@H]1CC[C@H](C(=O)Cl)[C@@H](C)C1
InChIInChI=1S/C9H15ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyCXLKAPSTAPLWFJ-FXQIFTODSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxamide;ethane
CID 91164443
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
(1R,2R,5R)-2,5-dimethylcyclohexane-1-carboxamide
CID 93234202
3-methylcyclohexane-1,2-dicarbonyl chloride
CID 142725908
(1S,2S,4S)-2,4-dimethylcyclohexan-1-ol
CID 12779508
(1R,2S,4R)-2,4-dimethylcyclohexan-1-ol
CID 12779510
cis-(1S,4R)-2,4-dimethylcyclohexan-1-ol
CID 172581179
(1S)-2,4-dimethylcyclohexan-1-ol
CID 143035345
(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane
CID 23268688
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
(3R)-1,3-dimethylcyclopentane
CID 13119651

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride?
The IUPAC name of (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride (CID 89393215) is (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride?
The canonical SMILES for (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride is C[C@H]1CC[C@H](C(=O)Cl)[C@@H](C)C1.
What is the InChIKey of (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride?
The InChIKey is CXLKAPSTAPLWFJ-FXQIFTODSA-N. The full InChI is InChI=1S/C9H15ClO/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride?
(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride has a molecular weight of 174.67 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 89393215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).