2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate

C36H72O4 — CID 158143433

IUPAC2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCC(C(=O)O)C(C)C
InChIInChI=1S/C19H38O2.C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)3)19(20)21;1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h17-18H,4-16H2,1-3H3,(H,20,21);16H,4-15H2,1-3H3
InChIKeyFUFNKYHMFCPVRG-UHFFFAOYSA-N
MW568.97 g/mol
LogP12.07
Rot. Bonds28

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

2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate (PubChem CID 158143433) has the molecular formula C36H72O4 and a molecular weight of 568.97 g/mol. Its IUPAC name is 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate.

Molecular Properties

Compound Name2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
PubChem CID158143433
Molecular FormulaC36H72O4
Molecular Weight568.97 g/mol
Exact Mass568.54
IUPAC Name2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCC(C(=O)O)C(C)C
InChIInChI=1S/C19H38O2.C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)3)19(20)21;1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h17-18H,4-16H2,1-3H3,(H,20,21);16H,4-15H2,1-3H3
InChIKeyFUFNKYHMFCPVRG-UHFFFAOYSA-N
XLogP12.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 512.07
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 hexadecanoate;2-propan-2-ylhexadecanoic acid
CID 87073615
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 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate?
The IUPAC name of 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate (CID 158143433) is 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate.
What is the SMILES notation for 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate?
The canonical SMILES for 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCC(C(=O)O)C(C)C.
What is the InChIKey of 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate?
The InChIKey is FUFNKYHMFCPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)3)19(20)21;1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h17-18H,4-16H2,1-3H3,(H,20,21);16H,4-15H2,1-3H3.
What are the key properties of 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate?
2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate has a molecular weight of 568.97 g/mol, XLogP of 12.07, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate is sourced from PubChem (CID 158143433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).