2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride

C12H21ClO2 — CID 12543931

IUPAC2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(=O)Cl
InChIInChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyVNMCKLVHDJADEB-AXFHLTTASA-N
MW232.75 g/mol
LogP3.23
Rot. Bonds4

About 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride

2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride (PubChem CID 12543931) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride.

Molecular Properties

Compound Name2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
PubChem CID12543931
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(=O)Cl
InChIInChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyVNMCKLVHDJADEB-AXFHLTTASA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
(2S)-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]propanoic acid
CID 119943112
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
N-(2-hydroxyethyl)-N-methyl-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 19762372
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride?
The IUPAC name of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride (CID 12543931) is 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride.
What is the SMILES notation for 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride?
The canonical SMILES for 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(=O)Cl.
What is the InChIKey of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride?
The InChIKey is VNMCKLVHDJADEB-AXFHLTTASA-N. The full InChI is InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride?
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride has a molecular weight of 232.75 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride is sourced from PubChem (CID 12543931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).