octyl 2,2-dioctyldecanoate

C34H68O2 — CID 90110447

IUPACoctyl 2,2-dioctyldecanoate
SMILESCCCCCCCCOC(=O)C(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C34H68O2/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)33(35)36-32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKeyKBDWARRYYJAQJQ-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.13
Rot. Bonds29

About octyl 2,2-dioctyldecanoate

octyl 2,2-dioctyldecanoate (PubChem CID 90110447) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is octyl 2,2-dioctyldecanoate.

Molecular Properties

Compound Nameoctyl 2,2-dioctyldecanoate
PubChem CID90110447
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Nameoctyl 2,2-dioctyldecanoate
SMILESCCCCCCCCOC(=O)C(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C34H68O2/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)33(35)36-32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKeyKBDWARRYYJAQJQ-UHFFFAOYSA-N
XLogP12.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
dibutyl 2,2-dioctylhexanedioate
CID 175019824
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952

Frequently Asked Questions

What is the IUPAC name of octyl 2,2-dioctyldecanoate?
The IUPAC name of octyl 2,2-dioctyldecanoate (CID 90110447) is octyl 2,2-dioctyldecanoate.
What is the SMILES notation for octyl 2,2-dioctyldecanoate?
The canonical SMILES for octyl 2,2-dioctyldecanoate is CCCCCCCCOC(=O)C(CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of octyl 2,2-dioctyldecanoate?
The InChIKey is KBDWARRYYJAQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-5-9-13-17-21-25-29-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)33(35)36-32-28-24-20-16-12-8-4/h5-32H2,1-4H3.
What are the key properties of octyl 2,2-dioctyldecanoate?
octyl 2,2-dioctyldecanoate has a molecular weight of 508.92 g/mol, XLogP of 12.13, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,2-dioctyldecanoate is sourced from PubChem (CID 90110447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).