hexadecyl hexadecanoate;propan-2-yl hexadecanoate

C51H102O4 — CID 160751215

IUPAChexadecyl hexadecanoate;propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C32H64O2.C19H38O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h3-31H2,1-2H3;18H,4-17H2,1-3H3
InChIKeyRWVPBVLIOHYGBZ-UHFFFAOYSA-N
MW779.37 g/mol
LogP17.91
Rot. Bonds44

About hexadecyl hexadecanoate;propan-2-yl hexadecanoate

hexadecyl hexadecanoate;propan-2-yl hexadecanoate (PubChem CID 160751215) has the molecular formula C51H102O4 and a molecular weight of 779.37 g/mol. Its IUPAC name is hexadecyl hexadecanoate;propan-2-yl hexadecanoate.

Molecular Properties

Compound Namehexadecyl hexadecanoate;propan-2-yl hexadecanoate
PubChem CID160751215
Molecular FormulaC51H102O4
Molecular Weight779.37 g/mol
Exact Mass778.78
IUPAC Namehexadecyl hexadecanoate;propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C32H64O2.C19H38O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h3-31H2,1-2H3;18H,4-17H2,1-3H3
InChIKeyRWVPBVLIOHYGBZ-UHFFFAOYSA-N
XLogP17.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.37
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836

Frequently Asked Questions

What is the IUPAC name of hexadecyl hexadecanoate;propan-2-yl hexadecanoate?
The IUPAC name of hexadecyl hexadecanoate;propan-2-yl hexadecanoate (CID 160751215) is hexadecyl hexadecanoate;propan-2-yl hexadecanoate.
What is the SMILES notation for hexadecyl hexadecanoate;propan-2-yl hexadecanoate?
The canonical SMILES for hexadecyl hexadecanoate;propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl hexadecanoate;propan-2-yl hexadecanoate?
The InChIKey is RWVPBVLIOHYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2.C19H38O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h3-31H2,1-2H3;18H,4-17H2,1-3H3.
What are the key properties of hexadecyl hexadecanoate;propan-2-yl hexadecanoate?
hexadecyl hexadecanoate;propan-2-yl hexadecanoate has a molecular weight of 779.37 g/mol, XLogP of 17.91, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl hexadecanoate;propan-2-yl hexadecanoate is sourced from PubChem (CID 160751215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).