1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate

C26H34O4 — CID 91708492

IUPAC1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H34O4/c1-4-7-8-9-13-20-29-24(27)26(5-2,6-3)25(28)30-23-18-16-22(17-19-23)21-14-11-10-12-15-21/h10-12,14-19H,4-9,13,20H2,1-3H3
InChIKeyDQDHEKWWONYPEK-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.58
Rot. Bonds12

About 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate

1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate (PubChem CID 91708492) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
PubChem CID91708492
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H34O4/c1-4-7-8-9-13-20-29-24(27)26(5-2,6-3)25(28)30-23-18-16-22(17-19-23)21-14-11-10-12-15-21/h10-12,14-19H,4-9,13,20H2,1-3H3
InChIKeyDQDHEKWWONYPEK-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.58
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-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91705545
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate (CID 91708492) is 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate?
The InChIKey is DQDHEKWWONYPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-4-7-8-9-13-20-29-24(27)26(5-2,6-3)25(28)30-23-18-16-22(17-19-23)21-14-11-10-12-15-21/h10-12,14-19H,4-9,13,20H2,1-3H3.
What are the key properties of 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate?
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate has a molecular weight of 410.55 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91708492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).