2,2,6,6-tetramethylheptan-4-yl octadecanoate

C29H58O2 — CID 134886777

IUPAC2,2,6,6-tetramethylheptan-4-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C29H58O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28(2,3)4)25-29(5,6)7/h26H,8-25H2,1-7H3
InChIKeyBHBNDVSSWZXEJH-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.03
Rot. Bonds19

About 2,2,6,6-tetramethylheptan-4-yl octadecanoate

2,2,6,6-tetramethylheptan-4-yl octadecanoate (PubChem CID 134886777) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptan-4-yl octadecanoate.

Molecular Properties

Compound Name2,2,6,6-tetramethylheptan-4-yl octadecanoate
PubChem CID134886777
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Name2,2,6,6-tetramethylheptan-4-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C29H58O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28(2,3)4)25-29(5,6)7/h26H,8-25H2,1-7H3
InChIKeyBHBNDVSSWZXEJH-UHFFFAOYSA-N
XLogP10.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylheptan-4-yl octadecanoate?
The IUPAC name of 2,2,6,6-tetramethylheptan-4-yl octadecanoate (CID 134886777) is 2,2,6,6-tetramethylheptan-4-yl octadecanoate.
What is the SMILES notation for 2,2,6,6-tetramethylheptan-4-yl octadecanoate?
The canonical SMILES for 2,2,6,6-tetramethylheptan-4-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethylheptan-4-yl octadecanoate?
The InChIKey is BHBNDVSSWZXEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28(2,3)4)25-29(5,6)7/h26H,8-25H2,1-7H3.
What are the key properties of 2,2,6,6-tetramethylheptan-4-yl octadecanoate?
2,2,6,6-tetramethylheptan-4-yl octadecanoate has a molecular weight of 438.78 g/mol, XLogP of 10.03, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptan-4-yl octadecanoate is sourced from PubChem (CID 134886777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).