1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate

C21H32O5 — CID 91701028

IUPAC1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccccc1OC(C)C
InChIInChI=1S/C21H32O5/c1-6-7-8-9-12-15-24-19(22)21(4,5)20(23)26-18-14-11-10-13-17(18)25-16(2)3/h10-11,13-14,16H,6-9,12,15H2,1-5H3
InChIKeyTVEYSSIOAMQUAA-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.92
Rot. Bonds11

About 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate

1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate (PubChem CID 91701028) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate
PubChem CID91701028
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccccc1OC(C)C
InChIInChI=1S/C21H32O5/c1-6-7-8-9-12-15-24-19(22)21(4,5)20(23)26-18-14-11-10-13-17(18)25-16(2)3/h10-11,13-14,16H,6-9,12,15H2,1-5H3
InChIKeyTVEYSSIOAMQUAA-UHFFFAOYSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate (CID 91701028) is 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate is CCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccccc1OC(C)C.
What is the InChIKey of 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate?
The InChIKey is TVEYSSIOAMQUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-7-8-9-12-15-24-19(22)21(4,5)20(23)26-18-14-11-10-13-17(18)25-16(2)3/h10-11,13-14,16H,6-9,12,15H2,1-5H3.
What are the key properties of 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate?
1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate has a molecular weight of 364.48 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91701028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).