methyl hexadecanoate;propan-2-yl hexadecanoate

C36H72O4 — CID 157210110

IUPACmethyl hexadecanoate;propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C19H38O2.C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h18H,4-17H2,1-3H3;3-16H2,1-2H3
InChIKeyARUHDHLPYYESMA-UHFFFAOYSA-N
MW568.97 g/mol
LogP12.06
Rot. Bonds29

About methyl hexadecanoate;propan-2-yl hexadecanoate

methyl hexadecanoate;propan-2-yl hexadecanoate (PubChem CID 157210110) has the molecular formula C36H72O4 and a molecular weight of 568.97 g/mol. Its IUPAC name is methyl hexadecanoate;propan-2-yl hexadecanoate.

Molecular Properties

Compound Namemethyl hexadecanoate;propan-2-yl hexadecanoate
PubChem CID157210110
Molecular FormulaC36H72O4
Molecular Weight568.97 g/mol
Exact Mass568.54
IUPAC Namemethyl hexadecanoate;propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C19H38O2.C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h18H,4-17H2,1-3H3;3-16H2,1-2H3
InChIKeyARUHDHLPYYESMA-UHFFFAOYSA-N
XLogP12.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 512.06
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

propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl hexadecanoate;propan-2-yl hexadecanoate?
The IUPAC name of methyl hexadecanoate;propan-2-yl hexadecanoate (CID 157210110) is methyl hexadecanoate;propan-2-yl hexadecanoate.
What is the SMILES notation for methyl hexadecanoate;propan-2-yl hexadecanoate?
The canonical SMILES for methyl hexadecanoate;propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of methyl hexadecanoate;propan-2-yl hexadecanoate?
The InChIKey is ARUHDHLPYYESMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h18H,4-17H2,1-3H3;3-16H2,1-2H3.
What are the key properties of methyl hexadecanoate;propan-2-yl hexadecanoate?
methyl hexadecanoate;propan-2-yl hexadecanoate has a molecular weight of 568.97 g/mol, XLogP of 12.06, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexadecanoate;propan-2-yl hexadecanoate is sourced from PubChem (CID 157210110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).