1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate

C28H54O4 — CID 91714576

IUPAC1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-32-27(30)28(3,4)26(29)31-24-22-20-12-10-8-6-2/h5-25H2,1-4H3
InChIKeyPJMXAZJWDDXHGK-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds23

About 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate

1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate (PubChem CID 91714576) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
PubChem CID91714576
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-32-27(30)28(3,4)26(29)31-24-22-20-12-10-8-6-2/h5-25H2,1-4H3
InChIKeyPJMXAZJWDDXHGK-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
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'}

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Related Compounds

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-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657
1-O-(2,2-dimethylpropyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714541
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate (CID 91714576) is 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate is CCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate?
The InChIKey is PJMXAZJWDDXHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-32-27(30)28(3,4)26(29)31-24-22-20-12-10-8-6-2/h5-25H2,1-4H3.
What are the key properties of 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate?
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91714576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).