hexadecanoic acid;propan-2-yl octadecanoate

C37H74O4 — CID 88712147

IUPAChexadecanoic acid;propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O2.C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h20H,4-19H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeyPXWZXOAQGFCNLI-UHFFFAOYSA-N
MW583.00 g/mol
LogP12.75
Rot. Bonds31

About hexadecanoic acid;propan-2-yl octadecanoate

hexadecanoic acid;propan-2-yl octadecanoate (PubChem CID 88712147) has the molecular formula C37H74O4 and a molecular weight of 583.00 g/mol. Its IUPAC name is hexadecanoic acid;propan-2-yl octadecanoate.

Molecular Properties

Compound Namehexadecanoic acid;propan-2-yl octadecanoate
PubChem CID88712147
Molecular FormulaC37H74O4
Molecular Weight583.00 g/mol
Exact Mass582.56
IUPAC Namehexadecanoic acid;propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O2.C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h20H,4-19H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeyPXWZXOAQGFCNLI-UHFFFAOYSA-N
XLogP12.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl 7-methyloctanoate;tetradecanoic acid
CID 174998882
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
CID 173216197
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
2-ethylhexanedioic acid;propan-2-yl hexanoate
CID 175244163
29-tetradecanoyloxytriacontanoic acid
CID 175500043
5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;propan-2-yl octadecanoate?
The IUPAC name of hexadecanoic acid;propan-2-yl octadecanoate (CID 88712147) is hexadecanoic acid;propan-2-yl octadecanoate.
What is the SMILES notation for hexadecanoic acid;propan-2-yl octadecanoate?
The canonical SMILES for hexadecanoic acid;propan-2-yl octadecanoate is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of hexadecanoic acid;propan-2-yl octadecanoate?
The InChIKey is PXWZXOAQGFCNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2.C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h20H,4-19H2,1-3H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;propan-2-yl octadecanoate?
hexadecanoic acid;propan-2-yl octadecanoate has a molecular weight of 583.00 g/mol, XLogP of 12.75, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;propan-2-yl octadecanoate is sourced from PubChem (CID 88712147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).