2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C36H49ClO10 — CID 162081901

IUPAC2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Cl.CC(C)(C)C(=O)OCC1(COCc2ccccc2)CCC(=O)O1.O=C1CCC(CO)(COCc2ccccc2)O1
InChIInChI=1S/C18H24O5.C13H16O4.C5H9ClO/c1-17(2,3)16(20)22-13-18(10-9-15(19)23-18)12-21-11-14-7-5-4-6-8-14;14-9-13(7-6-12(15)17-13)10-16-8-11-4-2-1-3-5-11;1-5(2,3)4(6)7/h4-8H,9-13H2,1-3H3;1-5,14H,6-10H2;1-3H3
InChIKeyZCLKHGOCQSPERR-UHFFFAOYSA-N
MW677.23 g/mol
LogP5.94
Rot. Bonds11

About 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 162081901) has the molecular formula C36H49ClO10 and a molecular weight of 677.23 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID162081901
Molecular FormulaC36H49ClO10
Molecular Weight677.23 g/mol
Exact Mass676.30
IUPAC Name2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Cl.CC(C)(C)C(=O)OCC1(COCc2ccccc2)CCC(=O)O1.O=C1CCC(CO)(COCc2ccccc2)O1
InChIInChI=1S/C18H24O5.C13H16O4.C5H9ClO/c1-17(2,3)16(20)22-13-18(10-9-15(19)23-18)12-21-11-14-7-5-4-6-8-14;14-9-13(7-6-12(15)17-13)10-16-8-11-4-2-1-3-5-11;1-5(2,3)4(6)7/h4-8H,9-13H2,1-3H3;1-5,14H,6-10H2;1-3H3
InChIKeyZCLKHGOCQSPERR-UHFFFAOYSA-N
XLogP5.94
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.23
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
CID 155395352
[2-(nitrosomethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 155395441
5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 155395483
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
5-oxo-2-phenylmethoxyoxolane-2-carboxamide
CID 18468992
5-amino-5-phenylmethoxyoxolan-2-one
CID 18469009
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
CID 155395454
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 162081901) is 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)OCC1(COCc2ccccc2)CCC(=O)O1.O=C1CCC(CO)(COCc2ccccc2)O1.
What is the InChIKey of 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZCLKHGOCQSPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5.C13H16O4.C5H9ClO/c1-17(2,3)16(20)22-13-18(10-9-15(19)23-18)12-21-11-14-7-5-4-6-8-14;14-9-13(7-6-12(15)17-13)10-16-8-11-4-2-1-3-5-11;1-5(2,3)4(6)7/h4-8H,9-13H2,1-3H3;1-5,14H,6-10H2;1-3H3.
What are the key properties of 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 677.23 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162081901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).