5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate

C18H26O5 — CID 146490223

IUPAC5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCCO
InChIInChI=1S/C18H26O5/c1-17(2,15(20)22-11-10-19)13-18(3,4)16(21)23-12-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
InChIKeyFFYXXURWUQXPCP-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.71
Rot. Bonds8

About 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate

5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 146490223) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
PubChem CID146490223
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCCO
InChIInChI=1S/C18H26O5/c1-17(2,15(20)22-11-10-19)13-18(3,4)16(21)23-12-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
InChIKeyFFYXXURWUQXPCP-UHFFFAOYSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate
CID 155420501
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 2,2,4-trihydroxybutanoate
CID 91308618

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate (CID 146490223) is 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate is CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCCO.
What is the InChIKey of 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is FFYXXURWUQXPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-17(2,15(20)22-11-10-19)13-18(3,4)16(21)23-12-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3.
What are the key properties of 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate?
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 322.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 146490223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).