octadecyl octanoate;octyl octanoate

C42H84O4 — CID 161346280

IUPACoctadecyl octanoate;octyl octanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC.CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C26H52O2.C16H32O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2;1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-25H2,1-2H3;3-15H2,1-2H3
InChIKeyVNIJKGGHRLRKOJ-UHFFFAOYSA-N
MW653.13 g/mol
LogP14.40
Rot. Bonds36

About octadecyl octanoate;octyl octanoate

octadecyl octanoate;octyl octanoate (PubChem CID 161346280) has the molecular formula C42H84O4 and a molecular weight of 653.13 g/mol. Its IUPAC name is octadecyl octanoate;octyl octanoate.

Molecular Properties

Compound Nameoctadecyl octanoate;octyl octanoate
PubChem CID161346280
Molecular FormulaC42H84O4
Molecular Weight653.13 g/mol
Exact Mass652.64
IUPAC Nameoctadecyl octanoate;octyl octanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC.CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C26H52O2.C16H32O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2;1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-25H2,1-2H3;3-15H2,1-2H3
InChIKeyVNIJKGGHRLRKOJ-UHFFFAOYSA-N
XLogP14.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.13
LogP ≤ 514.40
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of octadecyl octanoate;octyl octanoate?
The IUPAC name of octadecyl octanoate;octyl octanoate (CID 161346280) is octadecyl octanoate;octyl octanoate.
What is the SMILES notation for octadecyl octanoate;octyl octanoate?
The canonical SMILES for octadecyl octanoate;octyl octanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC.CCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of octadecyl octanoate;octyl octanoate?
The InChIKey is VNIJKGGHRLRKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2.C16H32O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2;1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-25H2,1-2H3;3-15H2,1-2H3.
What are the key properties of octadecyl octanoate;octyl octanoate?
octadecyl octanoate;octyl octanoate has a molecular weight of 653.13 g/mol, XLogP of 14.40, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl octanoate;octyl octanoate is sourced from PubChem (CID 161346280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).