1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate

C14H17ClO4 — CID 91711580

IUPAC1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
SMILESCc1cc(C)cc(OC(=O)CCC(=O)OCCCl)c1
InChIInChI=1S/C14H17ClO4/c1-10-7-11(2)9-12(8-10)19-14(17)4-3-13(16)18-6-5-15/h7-9H,3-6H2,1-2H3
InChIKeyZJVOYYYZPOJQKF-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.77
Rot. Bonds6

About 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate

1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate (PubChem CID 91711580) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
PubChem CID91711580
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
SMILESCc1cc(C)cc(OC(=O)CCC(=O)OCCCl)c1
InChIInChI=1S/C14H17ClO4/c1-10-7-11(2)9-12(8-10)19-14(17)4-3-13(16)18-6-5-15/h7-9H,3-6H2,1-2H3
InChIKeyZJVOYYYZPOJQKF-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
2-chloroethyl (3-methylphenyl) carbonate
CID 91704252
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
1,3-bis(2-chloroethoxy)-5-methylbenzene
CID 86221036

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate?
The IUPAC name of 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate (CID 91711580) is 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate.
What is the SMILES notation for 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate?
The canonical SMILES for 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate is Cc1cc(C)cc(OC(=O)CCC(=O)OCCCl)c1.
What is the InChIKey of 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate?
The InChIKey is ZJVOYYYZPOJQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-10-7-11(2)9-12(8-10)19-14(17)4-3-13(16)18-6-5-15/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate?
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate has a molecular weight of 284.74 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate is sourced from PubChem (CID 91711580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).