1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate

C17H23ClO4 — CID 91694009

IUPAC1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-4-5-6-7-12-21-15(19)17(2,3)16(20)22-14-10-8-13(18)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKeyBLGVVYAPKXEPKC-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.40
Rot. Bonds8

About 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate

1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate (PubChem CID 91694009) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
PubChem CID91694009
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-4-5-6-7-12-21-15(19)17(2,3)16(20)22-14-10-8-13(18)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKeyBLGVVYAPKXEPKC-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.40
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-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91695702
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91695711
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate (CID 91694009) is 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate is CCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate?
The InChIKey is BLGVVYAPKXEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-4-5-6-7-12-21-15(19)17(2,3)16(20)22-14-10-8-13(18)9-11-14/h8-11H,4-7,12H2,1-3H3.
What are the key properties of 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate?
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate has a molecular weight of 326.82 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91694009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).