1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate

C26H50O4 — CID 91699187

IUPAC1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC(CCC)CCCC
InChIInChI=1S/C26H50O4/c1-6-9-11-12-13-14-15-16-17-18-19-22-29-24(27)26(4,5)25(28)30-23(20-8-3)21-10-7-2/h23H,6-22H2,1-5H3
InChIKeyVXMSRVCZIDNWGT-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.77
Rot. Bonds20

About 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate

1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate (PubChem CID 91699187) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
PubChem CID91699187
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC(CCC)CCCC
InChIInChI=1S/C26H50O4/c1-6-9-11-12-13-14-15-16-17-18-19-22-29-24(27)26(4,5)25(28)30-23(20-8-3)21-10-7-2/h23H,6-22H2,1-5H3
InChIKeyVXMSRVCZIDNWGT-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.77
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-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
CID 91699105
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-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
CID 157301449
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657

Frequently Asked Questions

What is the IUPAC name of 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate (CID 91699187) is 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate is CCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC(CCC)CCCC.
What is the InChIKey of 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate?
The InChIKey is VXMSRVCZIDNWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-6-9-11-12-13-14-15-16-17-18-19-22-29-24(27)26(4,5)25(28)30-23(20-8-3)21-10-7-2/h23H,6-22H2,1-5H3.
What are the key properties of 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate?
1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.77, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91699187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).