octan-4-yl hexadecanoate;propan-2-yl hexadecanoate

C43H86O4 — CID 159562014

IUPACoctan-4-yl hexadecanoate;propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC
InChIInChI=1S/C24H48O2.C19H38O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-24(25)26-23(20-6-3)21-8-5-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h23H,4-22H2,1-3H3;18H,4-17H2,1-3H3
InChIKeyMGSXNPQJOQJLME-UHFFFAOYSA-N
MW667.16 g/mol
LogP14.79
Rot. Bonds35

About octan-4-yl hexadecanoate;propan-2-yl hexadecanoate

octan-4-yl hexadecanoate;propan-2-yl hexadecanoate (PubChem CID 159562014) has the molecular formula C43H86O4 and a molecular weight of 667.16 g/mol. Its IUPAC name is octan-4-yl hexadecanoate;propan-2-yl hexadecanoate.

Molecular Properties

Compound Nameoctan-4-yl hexadecanoate;propan-2-yl hexadecanoate
PubChem CID159562014
Molecular FormulaC43H86O4
Molecular Weight667.16 g/mol
Exact Mass666.65
IUPAC Nameoctan-4-yl hexadecanoate;propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC
InChIInChI=1S/C24H48O2.C19H38O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-24(25)26-23(20-6-3)21-8-5-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h23H,4-22H2,1-3H3;18H,4-17H2,1-3H3
InChIKeyMGSXNPQJOQJLME-UHFFFAOYSA-N
XLogP14.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.16
LogP ≤ 514.79
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

octan-4-yl octadecanoate
CID 57168711
dioctan-4-yl decanedioate
CID 89406892
nonan-5-yl octanoate
CID 175395766
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327

Frequently Asked Questions

What is the IUPAC name of octan-4-yl hexadecanoate;propan-2-yl hexadecanoate?
The IUPAC name of octan-4-yl hexadecanoate;propan-2-yl hexadecanoate (CID 159562014) is octan-4-yl hexadecanoate;propan-2-yl hexadecanoate.
What is the SMILES notation for octan-4-yl hexadecanoate;propan-2-yl hexadecanoate?
The canonical SMILES for octan-4-yl hexadecanoate;propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC.
What is the InChIKey of octan-4-yl hexadecanoate;propan-2-yl hexadecanoate?
The InChIKey is MGSXNPQJOQJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.C19H38O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-24(25)26-23(20-6-3)21-8-5-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h23H,4-22H2,1-3H3;18H,4-17H2,1-3H3.
What are the key properties of octan-4-yl hexadecanoate;propan-2-yl hexadecanoate?
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate has a molecular weight of 667.16 g/mol, XLogP of 14.79, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl hexadecanoate;propan-2-yl hexadecanoate is sourced from PubChem (CID 159562014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).