butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate

C30H60O4 — CID 102042364

IUPACbutyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate
SMILESCCCCCCCCC(OCC(CC)CCCC)C(O)CCCCCCCC(=O)OCCCC
InChIInChI=1S/C30H60O4/c1-5-9-12-13-16-19-23-29(34-26-27(8-4)21-10-6-2)28(31)22-18-15-14-17-20-24-30(32)33-25-11-7-3/h27-29,31H,5-26H2,1-4H3
InChIKeyPWFVMJAQBDTZGK-UHFFFAOYSA-N
MW484.81 g/mol
LogP8.77
Rot. Bonds26

About butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate

butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate (PubChem CID 102042364) has the molecular formula C30H60O4 and a molecular weight of 484.81 g/mol. Its IUPAC name is butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate.

Molecular Properties

Compound Namebutyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate
PubChem CID102042364
Molecular FormulaC30H60O4
Molecular Weight484.81 g/mol
Exact Mass484.45
IUPAC Namebutyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate
SMILESCCCCCCCCC(OCC(CC)CCCC)C(O)CCCCCCCC(=O)OCCCC
InChIInChI=1S/C30H60O4/c1-5-9-12-13-16-19-23-29(34-26-27(8-4)21-10-6-2)28(31)22-18-15-14-17-20-24-30(32)33-25-11-7-3/h27-29,31H,5-26H2,1-4H3
InChIKeyPWFVMJAQBDTZGK-UHFFFAOYSA-N
XLogP8.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
7-ethylhexadecyl hexanoate
CID 141147025
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
dibutyl 3-ethyltridecanedioate
CID 87116234
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate?
The IUPAC name of butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate (CID 102042364) is butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate.
What is the SMILES notation for butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate?
The canonical SMILES for butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate is CCCCCCCCC(OCC(CC)CCCC)C(O)CCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate?
The InChIKey is PWFVMJAQBDTZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O4/c1-5-9-12-13-16-19-23-29(34-26-27(8-4)21-10-6-2)28(31)22-18-15-14-17-20-24-30(32)33-25-11-7-3/h27-29,31H,5-26H2,1-4H3.
What are the key properties of butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate?
butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate has a molecular weight of 484.81 g/mol, XLogP of 8.77, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate is sourced from PubChem (CID 102042364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).