hexadecyl 2-octan-3-ylhexadecanoate

C40H80O2 — CID 175358963

IUPAChexadecyl 2-octan-3-ylhexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)C(CC)CCCCC
InChIInChI=1S/C40H80O2/c1-5-9-12-14-16-18-20-22-23-25-27-29-31-34-37-42-40(41)39(38(8-4)35-32-11-7-3)36-33-30-28-26-24-21-19-17-15-13-10-6-2/h38-39H,5-37H2,1-4H3
InChIKeyJTAYREDIHFTYCR-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.32
Rot. Bonds35

About hexadecyl 2-octan-3-ylhexadecanoate

hexadecyl 2-octan-3-ylhexadecanoate (PubChem CID 175358963) has the molecular formula C40H80O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is hexadecyl 2-octan-3-ylhexadecanoate.

Molecular Properties

Compound Namehexadecyl 2-octan-3-ylhexadecanoate
PubChem CID175358963
Molecular FormulaC40H80O2
Molecular Weight593.08 g/mol
Exact Mass592.62
IUPAC Namehexadecyl 2-octan-3-ylhexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)C(CC)CCCCC
InChIInChI=1S/C40H80O2/c1-5-9-12-14-16-18-20-22-23-25-27-29-31-34-37-42-40(41)39(38(8-4)35-32-11-7-3)36-33-30-28-26-24-21-19-17-15-13-10-6-2/h38-39H,5-37H2,1-4H3
InChIKeyJTAYREDIHFTYCR-UHFFFAOYSA-N
XLogP14.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.32
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

dibutyl 2,3-diethylhexadecanedioate
CID 87116360
decyl 2-hexan-2-yltetradecanoate
CID 87072670
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
diethyl 2-octan-3-ylbutanedioate
CID 174947656
decyl 2-hexylpentadecanoate
CID 175318740
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
octadecyl 2-hydroxydocosanoate
CID 22753830
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-octan-3-ylhexadecanoate?
The IUPAC name of hexadecyl 2-octan-3-ylhexadecanoate (CID 175358963) is hexadecyl 2-octan-3-ylhexadecanoate.
What is the SMILES notation for hexadecyl 2-octan-3-ylhexadecanoate?
The canonical SMILES for hexadecyl 2-octan-3-ylhexadecanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)C(CC)CCCCC.
What is the InChIKey of hexadecyl 2-octan-3-ylhexadecanoate?
The InChIKey is JTAYREDIHFTYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O2/c1-5-9-12-14-16-18-20-22-23-25-27-29-31-34-37-42-40(41)39(38(8-4)35-32-11-7-3)36-33-30-28-26-24-21-19-17-15-13-10-6-2/h38-39H,5-37H2,1-4H3.
What are the key properties of hexadecyl 2-octan-3-ylhexadecanoate?
hexadecyl 2-octan-3-ylhexadecanoate has a molecular weight of 593.08 g/mol, XLogP of 14.32, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-octan-3-ylhexadecanoate is sourced from PubChem (CID 175358963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).