hexadecan-7-yl 2-hexyl-2-octyldecanoate

C40H80O2 — CID 18323504

IUPAChexadecan-7-yl 2-hexyl-2-octyldecanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H80O2/c1-6-11-16-21-24-25-29-34-38(33-28-19-14-9-4)42-39(41)40(35-30-20-15-10-5,36-31-26-22-17-12-7-2)37-32-27-23-18-13-8-3/h38H,6-37H2,1-5H3
InChIKeyPFEUFOYOGLHQNA-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.47
Rot. Bonds34

About hexadecan-7-yl 2-hexyl-2-octyldecanoate

hexadecan-7-yl 2-hexyl-2-octyldecanoate (PubChem CID 18323504) has the molecular formula C40H80O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is hexadecan-7-yl 2-hexyl-2-octyldecanoate.

Molecular Properties

Compound Namehexadecan-7-yl 2-hexyl-2-octyldecanoate
PubChem CID18323504
Molecular FormulaC40H80O2
Molecular Weight593.08 g/mol
Exact Mass592.62
IUPAC Namehexadecan-7-yl 2-hexyl-2-octyldecanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H80O2/c1-6-11-16-21-24-25-29-34-38(33-28-19-14-9-4)42-39(41)40(35-30-20-15-10-5,36-31-26-22-17-12-7-2)37-32-27-23-18-13-8-3/h38H,6-37H2,1-5H3
InChIKeyPFEUFOYOGLHQNA-UHFFFAOYSA-N
XLogP14.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.47
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 hexadecan-7-yl 2-hexyl-2-octyldecanoate?
The IUPAC name of hexadecan-7-yl 2-hexyl-2-octyldecanoate (CID 18323504) is hexadecan-7-yl 2-hexyl-2-octyldecanoate.
What is the SMILES notation for hexadecan-7-yl 2-hexyl-2-octyldecanoate?
The canonical SMILES for hexadecan-7-yl 2-hexyl-2-octyldecanoate is CCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of hexadecan-7-yl 2-hexyl-2-octyldecanoate?
The InChIKey is PFEUFOYOGLHQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O2/c1-6-11-16-21-24-25-29-34-38(33-28-19-14-9-4)42-39(41)40(35-30-20-15-10-5,36-31-26-22-17-12-7-2)37-32-27-23-18-13-8-3/h38H,6-37H2,1-5H3.
What are the key properties of hexadecan-7-yl 2-hexyl-2-octyldecanoate?
hexadecan-7-yl 2-hexyl-2-octyldecanoate has a molecular weight of 593.08 g/mol, XLogP of 14.47, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 2-hexyl-2-octyldecanoate is sourced from PubChem (CID 18323504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).