bis(7-methyloctyl) oxolane-2,5-dicarboxylate

C24H44O5 — CID 122422622

IUPACbis(7-methyloctyl) oxolane-2,5-dicarboxylate
SMILESCC(C)CCCCCCOC(=O)C1CCC(C(=O)OCCCCCCC(C)C)O1
InChIInChI=1S/C24H44O5/c1-19(2)13-9-5-7-11-17-27-23(25)21-15-16-22(29-21)24(26)28-18-12-8-6-10-14-20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyWIRCHQBGEUQTMY-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.83
Rot. Bonds16

About bis(7-methyloctyl) oxolane-2,5-dicarboxylate

bis(7-methyloctyl) oxolane-2,5-dicarboxylate (PubChem CID 122422622) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is bis(7-methyloctyl) oxolane-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(7-methyloctyl) oxolane-2,5-dicarboxylate
PubChem CID122422622
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namebis(7-methyloctyl) oxolane-2,5-dicarboxylate
SMILESCC(C)CCCCCCOC(=O)C1CCC(C(=O)OCCCCCCC(C)C)O1
InChIInChI=1S/C24H44O5/c1-19(2)13-9-5-7-11-17-27-23(25)21-15-16-22(29-21)24(26)28-18-12-8-6-10-14-20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyWIRCHQBGEUQTMY-UHFFFAOYSA-N
XLogP5.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sodium Isostearoyl Lactylate
CID 23662614
Isooctadecanoic acid, 1-carboxyethyl ester, sodium salt (1:1)
CID 23674728
[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
Methyl 5-tridecyloxolane-2-carboxylate
CID 71329129
Ethyl 3-hexyl-5-oxooxolane-2-carboxylate
CID 101422835
18-Methylnonadecyl 2-acetyloxyoctadecanoate
CID 12071371
Ethyl 3,5-diheptyloxolane-2-carboxylate
CID 18988253
3,5-Diheptyloxolane-2-carboxylic acid
CID 18988259
[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate
CID 54120800
(4-Tetradecyloxolan-2-yl)methyl hexanoate
CID 56995865
[4-(Octadecoxymethyl)oxolan-2-yl]methyl hexanoate
CID 57022226

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) oxolane-2,5-dicarboxylate?
The IUPAC name of bis(7-methyloctyl) oxolane-2,5-dicarboxylate (CID 122422622) is bis(7-methyloctyl) oxolane-2,5-dicarboxylate.
What is the SMILES notation for bis(7-methyloctyl) oxolane-2,5-dicarboxylate?
The canonical SMILES for bis(7-methyloctyl) oxolane-2,5-dicarboxylate is CC(C)CCCCCCOC(=O)C1CCC(C(=O)OCCCCCCC(C)C)O1.
What is the InChIKey of bis(7-methyloctyl) oxolane-2,5-dicarboxylate?
The InChIKey is WIRCHQBGEUQTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O5/c1-19(2)13-9-5-7-11-17-27-23(25)21-15-16-22(29-21)24(26)28-18-12-8-6-10-14-20(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of bis(7-methyloctyl) oxolane-2,5-dicarboxylate?
bis(7-methyloctyl) oxolane-2,5-dicarboxylate has a molecular weight of 412.61 g/mol, XLogP of 5.83, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) oxolane-2,5-dicarboxylate is sourced from PubChem (CID 122422622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).