2-butyloctyl hexadecanoate

C28H56O2 — CID 71587533

IUPAC2-butyloctyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C28H56O2/c1-4-7-10-12-13-14-15-16-17-18-19-20-22-25-28(29)30-26-27(23-9-6-3)24-21-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyPVMIHAIOIBRFER-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.79
Rot. Bonds24

About 2-butyloctyl hexadecanoate

2-butyloctyl hexadecanoate (PubChem CID 71587533) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 2-butyloctyl hexadecanoate.

Molecular Properties

Compound Name2-butyloctyl hexadecanoate
PubChem CID71587533
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name2-butyloctyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C28H56O2/c1-4-7-10-12-13-14-15-16-17-18-19-20-22-25-28(29)30-26-27(23-9-6-3)24-21-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyPVMIHAIOIBRFER-UHFFFAOYSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.79
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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Related Compounds

Phytanic Acid
CID 26840
Bis(2-ethylhexyl) adipate
CID 7641
Ethyl Myristate
CID 31283
Pristanic acid
CID 123929
Ethyl stearate
CID 8122
Ethyl pentadecanoate
CID 38762
Butyl Stearate
CID 31278
Ethyl palmitate
CID 12366
Ethyl cyclohexanoate
CID 18686
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Isobutyl Stearate
CID 12588

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl hexadecanoate?
The IUPAC name of 2-butyloctyl hexadecanoate (CID 71587533) is 2-butyloctyl hexadecanoate.
What is the SMILES notation for 2-butyloctyl hexadecanoate?
The canonical SMILES for 2-butyloctyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl hexadecanoate?
The InChIKey is PVMIHAIOIBRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-4-7-10-12-13-14-15-16-17-18-19-20-22-25-28(29)30-26-27(23-9-6-3)24-21-11-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of 2-butyloctyl hexadecanoate?
2-butyloctyl hexadecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl hexadecanoate is sourced from PubChem (CID 71587533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).