propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid

C38H76O4 — CID 87073615

IUPACpropan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(C)C.CCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/2C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)3)19(20)21/h18H,4-17H2,1-3H3;17-18H,4-16H2,1-3H3,(H,20,21)
InChIKeyJMFWAAWQNCWELL-UHFFFAOYSA-N
MW597.02 g/mol
LogP12.85
Rot. Bonds30

About propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid

propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid (PubChem CID 87073615) has the molecular formula C38H76O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid.

Molecular Properties

Compound Namepropan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
PubChem CID87073615
Molecular FormulaC38H76O4
Molecular Weight597.02 g/mol
Exact Mass596.57
IUPAC Namepropan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(C)C.CCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/2C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)3)19(20)21/h18H,4-17H2,1-3H3;17-18H,4-16H2,1-3H3,(H,20,21)
InChIKeyJMFWAAWQNCWELL-UHFFFAOYSA-N
XLogP12.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 512.85
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

2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
CID 158143433
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
propan-2-yl 7-methyloctanoate;tetradecanoic acid
CID 174998882
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
propan-2-yl 5-hydroxydodecanoate
CID 14065444
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
CID 87354134
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625

Frequently Asked Questions

What is the IUPAC name of propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid?
The IUPAC name of propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid (CID 87073615) is propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid.
What is the SMILES notation for propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid?
The canonical SMILES for propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C(C)C.CCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid?
The InChIKey is JMFWAAWQNCWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)3)19(20)21/h18H,4-17H2,1-3H3;17-18H,4-16H2,1-3H3,(H,20,21).
What are the key properties of propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid?
propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid has a molecular weight of 597.02 g/mol, XLogP of 12.85, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid is sourced from PubChem (CID 87073615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).