1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

C17H22Cl2O4 — CID 91698057

IUPAC1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H22Cl2O4/c1-11(2)6-5-9-22-15(20)17(3,4)16(21)23-14-10-12(18)7-8-13(14)19/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyWQIFXAIHLRXZFT-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.90
Rot. Bonds7

About 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (PubChem CID 91698057) has the molecular formula C17H22Cl2O4 and a molecular weight of 361.27 g/mol. Its IUPAC name is 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
PubChem CID91698057
Molecular FormulaC17H22Cl2O4
Molecular Weight361.27 g/mol
Exact Mass360.09
IUPAC Name1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H22Cl2O4/c1-11(2)6-5-9-22-15(20)17(3,4)16(21)23-14-10-12(18)7-8-13(14)19/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyWQIFXAIHLRXZFT-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91698380
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040
1-O-(4-methylpentyl) 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91691676
1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698281
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
(2,5-dichlorophenyl) 2-ethylbutanoate
CID 91695920
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
CID 91693044
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91695702

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (CID 91698057) is 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The InChIKey is WQIFXAIHLRXZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O4/c1-11(2)6-5-9-22-15(20)17(3,4)16(21)23-14-10-12(18)7-8-13(14)19/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate has a molecular weight of 361.27 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91698057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).