1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate

C21H32O4 — CID 91709120

IUPAC1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C21H32O4/c1-4-5-6-7-10-16-24-20(22)14-11-15-21(23)25-19-13-9-8-12-18(19)17(2)3/h8-9,12-13,17H,4-7,10-11,14-16H2,1-3H3
InChIKeyQZEPODTVVCYVJV-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.40
Rot. Bonds12

About 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate

1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate (PubChem CID 91709120) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
PubChem CID91709120
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C21H32O4/c1-4-5-6-7-10-16-24-20(22)14-11-15-21(23)25-19-13-9-8-12-18(19)17(2)3/h8-9,12-13,17H,4-7,10-11,14-16H2,1-3H3
InChIKeyQZEPODTVVCYVJV-UHFFFAOYSA-N
XLogP5.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.40
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-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate (CID 91709120) is 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate?
The InChIKey is QZEPODTVVCYVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-5-6-7-10-16-24-20(22)14-11-15-21(23)25-19-13-9-8-12-18(19)17(2)3/h8-9,12-13,17H,4-7,10-11,14-16H2,1-3H3.
What are the key properties of 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate?
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate is sourced from PubChem (CID 91709120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).