2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate

C27H54O3 — CID 21275971

IUPAC2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate
SMILESCCCCCCCCCC(C(=O)OCCO)(C(C)CCCCC)C(C)CCCCC
InChIInChI=1S/C27H54O3/c1-6-9-12-13-14-15-18-21-27(26(29)30-23-22-28,24(4)19-16-10-7-2)25(5)20-17-11-8-3/h24-25,28H,6-23H2,1-5H3
InChIKeyOEJSNPHHHUDRCJ-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.08
Rot. Bonds21

About 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate

2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate (PubChem CID 21275971) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate
PubChem CID21275971
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate
SMILESCCCCCCCCCC(C(=O)OCCO)(C(C)CCCCC)C(C)CCCCC
InChIInChI=1S/C27H54O3/c1-6-9-12-13-14-15-18-21-27(26(29)30-23-22-28,24(4)19-16-10-7-2)25(5)20-17-11-8-3/h24-25,28H,6-23H2,1-5H3
InChIKeyOEJSNPHHHUDRCJ-UHFFFAOYSA-N
XLogP8.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.08
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

hexan-2-yl 2,2-di(hexan-2-yl)decanoate
CID 50902139
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657
hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
CID 18955105
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate
CID 141177253
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
2-(2,3-dimethyloctan-2-yloxy)ethanol
CID 142712474
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
octyl 2,2-dioctyldecanoate
CID 90110447

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate?
The IUPAC name of 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate (CID 21275971) is 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate.
What is the SMILES notation for 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate?
The canonical SMILES for 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate is CCCCCCCCCC(C(=O)OCCO)(C(C)CCCCC)C(C)CCCCC.
What is the InChIKey of 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate?
The InChIKey is OEJSNPHHHUDRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-6-9-12-13-14-15-18-21-27(26(29)30-23-22-28,24(4)19-16-10-7-2)25(5)20-17-11-8-3/h24-25,28H,6-23H2,1-5H3.
What are the key properties of 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate?
2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate has a molecular weight of 426.73 g/mol, XLogP of 8.08, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate is sourced from PubChem (CID 21275971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).