5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate

C18H25ClO4 — CID 91706893

IUPAC5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
SMILESCc1cc(Cl)ccc1OC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C18H25ClO4/c1-13(2)6-5-11-22-17(20)7-4-8-18(21)23-16-10-9-15(19)12-14(16)3/h9-10,12-13H,4-8,11H2,1-3H3
InChIKeyHVAQCZWXXAMVKK-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.70
Rot. Bonds9

About 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate

5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate (PubChem CID 91706893) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
PubChem CID91706893
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
SMILESCc1cc(Cl)ccc1OC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C18H25ClO4/c1-13(2)6-5-11-22-17(20)7-4-8-18(21)23-16-10-9-15(19)12-14(16)3/h9-10,12-13H,4-8,11H2,1-3H3
InChIKeyHVAQCZWXXAMVKK-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
CID 91711537
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91708364
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate (CID 91706893) is 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate is Cc1cc(Cl)ccc1OC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate?
The InChIKey is HVAQCZWXXAMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-13(2)6-5-11-22-17(20)7-4-8-18(21)23-16-10-9-15(19)12-14(16)3/h9-10,12-13H,4-8,11H2,1-3H3.
What are the key properties of 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate?
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate has a molecular weight of 340.85 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91706893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).