hexadecyl 3,5,5-trimethylhexanoate

C25H50O2 — CID 72941612

IUPAChexadecyl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C25H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)21-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKeyHJQLXIPVQPEJRY-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.47
Rot. Bonds18

About hexadecyl 3,5,5-trimethylhexanoate

hexadecyl 3,5,5-trimethylhexanoate (PubChem CID 72941612) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is hexadecyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Namehexadecyl 3,5,5-trimethylhexanoate
PubChem CID72941612
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namehexadecyl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C25H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)21-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKeyHJQLXIPVQPEJRY-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.47
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 hexadecyl 3,5,5-trimethylhexanoate?
The IUPAC name of hexadecyl 3,5,5-trimethylhexanoate (CID 72941612) is hexadecyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for hexadecyl 3,5,5-trimethylhexanoate?
The canonical SMILES for hexadecyl 3,5,5-trimethylhexanoate is CCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of hexadecyl 3,5,5-trimethylhexanoate?
The InChIKey is HJQLXIPVQPEJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)21-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3.
What are the key properties of hexadecyl 3,5,5-trimethylhexanoate?
hexadecyl 3,5,5-trimethylhexanoate has a molecular weight of 382.67 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 72941612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).