20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate

C31H51ClO4 — CID 177226056

IUPAC20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(Cl)c1ccccc1
InChIInChI=1S/C31H51ClO4/c1-31(2,3)36-29(34)26-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25-28(33)35-30(32)27-23-19-18-20-24-27/h18-20,23-24,30H,4-17,21-22,25-26H2,1-3H3
InChIKeyZMWPOXYJURITIA-UHFFFAOYSA-N
MW523.20 g/mol
LogP9.83
Rot. Bonds21

About 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate

20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate (PubChem CID 177226056) has the molecular formula C31H51ClO4 and a molecular weight of 523.20 g/mol. Its IUPAC name is 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate.

Molecular Properties

Compound Name20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
PubChem CID177226056
Molecular FormulaC31H51ClO4
Molecular Weight523.20 g/mol
Exact Mass522.35
IUPAC Name20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(Cl)c1ccccc1
InChIInChI=1S/C31H51ClO4/c1-31(2,3)36-29(34)26-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25-28(33)35-30(32)27-23-19-18-20-24-27/h18-20,23-24,30H,4-17,21-22,25-26H2,1-3H3
InChIKeyZMWPOXYJURITIA-UHFFFAOYSA-N
XLogP9.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.20
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
CID 177224881
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
benzhydryl hexacosanoate
CID 23119643
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
CID 163269959
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate?
The IUPAC name of 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate (CID 177226056) is 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate.
What is the SMILES notation for 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate?
The canonical SMILES for 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(Cl)c1ccccc1.
What is the InChIKey of 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate?
The InChIKey is ZMWPOXYJURITIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51ClO4/c1-31(2,3)36-29(34)26-22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25-28(33)35-30(32)27-23-19-18-20-24-27/h18-20,23-24,30H,4-17,21-22,25-26H2,1-3H3.
What are the key properties of 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate?
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate has a molecular weight of 523.20 g/mol, XLogP of 9.83, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate is sourced from PubChem (CID 177226056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).