(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate

C18H24Cl2O3 — CID 53297550

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H24Cl2O3/c1-11(2)14-6-4-12(3)8-17(14)23-18(21)10-22-16-7-5-13(19)9-15(16)20/h5,7,9,11-12,14,17H,4,6,8,10H2,1-3H3
InChIKeyPQKJVXHXYCKSGC-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.38
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate (PubChem CID 53297550) has the molecular formula C18H24Cl2O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate
PubChem CID53297550
Molecular FormulaC18H24Cl2O3
Molecular Weight359.29 g/mol
Exact Mass358.11
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H24Cl2O3/c1-11(2)14-6-4-12(3)8-17(14)23-18(21)10-22-16-7-5-13(19)9-15(16)20/h5,7,9,11-12,14,17H,4,6,8,10H2,1-3H3
InChIKeyPQKJVXHXYCKSGC-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7442783
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 51685606
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 25361503
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 25387671
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate (CID 53297550) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate is CC1CCC(C(C)C)C(OC(=O)COc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is PQKJVXHXYCKSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O3/c1-11(2)14-6-4-12(3)8-17(14)23-18(21)10-22-16-7-5-13(19)9-15(16)20/h5,7,9,11-12,14,17H,4,6,8,10H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 359.29 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 53297550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).