hexadecanoic acid;octan-2-yl decanoate

C34H68O4 — CID 175161425

IUPAChexadecanoic acid;octan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)CCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C16H32O2/c1-4-6-8-10-11-12-14-16-18(19)20-17(3)15-13-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h17H,4-16H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeySSTUPGZORHVGCI-UHFFFAOYSA-N
MW540.91 g/mol
LogP11.58
Rot. Bonds28

About hexadecanoic acid;octan-2-yl decanoate

hexadecanoic acid;octan-2-yl decanoate (PubChem CID 175161425) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is hexadecanoic acid;octan-2-yl decanoate.

Molecular Properties

Compound Namehexadecanoic acid;octan-2-yl decanoate
PubChem CID175161425
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Namehexadecanoic acid;octan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)CCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C16H32O2/c1-4-6-8-10-11-12-14-16-18(19)20-17(3)15-13-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h17H,4-16H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeySSTUPGZORHVGCI-UHFFFAOYSA-N
XLogP11.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 511.58
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

13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
5-pentadecanoyloxyhexanoic acid
CID 138134299
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;octan-2-yl decanoate?
The IUPAC name of hexadecanoic acid;octan-2-yl decanoate (CID 175161425) is hexadecanoic acid;octan-2-yl decanoate.
What is the SMILES notation for hexadecanoic acid;octan-2-yl decanoate?
The canonical SMILES for hexadecanoic acid;octan-2-yl decanoate is CCCCCCCCCC(=O)OC(C)CCCCCC.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;octan-2-yl decanoate?
The InChIKey is SSTUPGZORHVGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C16H32O2/c1-4-6-8-10-11-12-14-16-18(19)20-17(3)15-13-9-7-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h17H,4-16H2,1-3H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;octan-2-yl decanoate?
hexadecanoic acid;octan-2-yl decanoate has a molecular weight of 540.91 g/mol, XLogP of 11.58, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;octan-2-yl decanoate is sourced from PubChem (CID 175161425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).