bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate

C29H34Cl2O8 — CID 101113405

IUPACbis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate
SMILESCC(C)(C)c1cc(OC(=O)C(Cl)CCCC(Cl)C(=O)Oc2cc(C=O)c(O)c(C(C)(C)C)c2)cc(C=O)c1O
InChIInChI=1S/C29H34Cl2O8/c1-28(2,3)20-12-18(10-16(14-32)24(20)34)38-26(36)22(30)8-7-9-23(31)27(37)39-19-11-17(15-33)25(35)21(13-19)29(4,5)6/h10-15,22-23,34-35H,7-9H2,1-6H3
InChIKeyINMKSGDLNMGDCG-UHFFFAOYSA-N
MW581.49 g/mol
LogP6.21
Rot. Bonds10

About bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate

bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate (PubChem CID 101113405) has the molecular formula C29H34Cl2O8 and a molecular weight of 581.49 g/mol. Its IUPAC name is bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate.

Molecular Properties

Compound Namebis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate
PubChem CID101113405
Molecular FormulaC29H34Cl2O8
Molecular Weight581.49 g/mol
Exact Mass580.16
IUPAC Namebis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate
SMILESCC(C)(C)c1cc(OC(=O)C(Cl)CCCC(Cl)C(=O)Oc2cc(C=O)c(O)c(C(C)(C)C)c2)cc(C=O)c1O
InChIInChI=1S/C29H34Cl2O8/c1-28(2,3)20-12-18(10-16(14-32)24(20)34)38-26(36)22(30)8-7-9-23(31)27(37)39-19-11-17(15-33)25(35)21(13-19)29(4,5)6/h10-15,22-23,34-35H,7-9H2,1-6H3
InChIKeyINMKSGDLNMGDCG-UHFFFAOYSA-N
XLogP6.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143
3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde
CID 101472716
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
3-tert-butyl-2-hydroxy-5-phenylbenzaldehyde
CID 15531554
4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
CID 171118062
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
CID 11709122
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822

Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate?
The IUPAC name of bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate (CID 101113405) is bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate.
What is the SMILES notation for bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate?
The canonical SMILES for bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate is CC(C)(C)c1cc(OC(=O)C(Cl)CCCC(Cl)C(=O)Oc2cc(C=O)c(O)c(C(C)(C)C)c2)cc(C=O)c1O.
What is the InChIKey of bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate?
The InChIKey is INMKSGDLNMGDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2O8/c1-28(2,3)20-12-18(10-16(14-32)24(20)34)38-26(36)22(30)8-7-9-23(31)27(37)39-19-11-17(15-33)25(35)21(13-19)29(4,5)6/h10-15,22-23,34-35H,7-9H2,1-6H3.
What are the key properties of bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate?
bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate has a molecular weight of 581.49 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butyl-5-formyl-4-hydroxyphenyl) 2,6-dichloroheptanedioate is sourced from PubChem (CID 101113405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).