1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate

C29H56O4 — CID 91714525

IUPAC1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C29H56O4/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-24-32-27(30)29(4,5)28(31)33-25-26(8-3)23-10-7-2/h26H,6-25H2,1-5H3
InChIKeyNDHVCPJZZDONLQ-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.80
Rot. Bonds23

About 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate

1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate (PubChem CID 91714525) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
PubChem CID91714525
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C29H56O4/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-24-32-27(30)29(4,5)28(31)33-25-26(8-3)23-10-7-2/h26H,6-25H2,1-5H3
InChIKeyNDHVCPJZZDONLQ-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.80
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'}

Analyze 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
2-ethylhexyl pentadecyl carbonate
CID 91693131
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate (CID 91714525) is 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate is CCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate?
The InChIKey is NDHVCPJZZDONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-24-32-27(30)29(4,5)28(31)33-25-26(8-3)23-10-7-2/h26H,6-25H2,1-5H3.
What are the key properties of 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate?
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.80, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91714525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).