5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol

C35H62O2 — CID 150426308

IUPAC5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol
SMILESCCCCCCCCCC1(CCCCCCCCC)CCc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1
InChIInChI=1S/C35H62O2/c1-9-11-13-15-17-19-21-24-35(25-22-20-18-16-14-12-10-2)26-23-28-30(37-35)27-29(33(3,4)5)32(36)31(28)34(6,7)8/h27,36H,9-26H2,1-8H3
InChIKeyHIVGBBYOCYDCPL-UHFFFAOYSA-N
MW514.88 g/mol
LogP11.33
Rot. Bonds16

About 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol

5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol (PubChem CID 150426308) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol
PubChem CID150426308
Molecular FormulaC35H62O2
Molecular Weight514.88 g/mol
Exact Mass514.47
IUPAC Name5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol
SMILESCCCCCCCCCC1(CCCCCCCCC)CCc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1
InChIInChI=1S/C35H62O2/c1-9-11-13-15-17-19-21-24-35(25-22-20-18-16-14-12-10-2)26-23-28-30(37-35)27-29(33(3,4)5)32(36)31(28)34(6,7)8/h27,36H,9-26H2,1-8H3
InChIKeyHIVGBBYOCYDCPL-UHFFFAOYSA-N
XLogP11.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol
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octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
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3-butyl-2,6-ditert-butyl-4-(5-butyldecan-5-yl)phenol
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4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol
CID 86586192
2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine
CID 23288024
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
4-butyl-2,6-ditert-butylphenol
CID 158079570
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CID 101292747

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol (CID 150426308) is 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol is CCCCCCCCCC1(CCCCCCCCC)CCc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1.
What is the InChIKey of 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol?
The InChIKey is HIVGBBYOCYDCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O2/c1-9-11-13-15-17-19-21-24-35(25-22-20-18-16-14-12-10-2)26-23-28-30(37-35)27-29(33(3,4)5)32(36)31(28)34(6,7)8/h27,36H,9-26H2,1-8H3.
What are the key properties of 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol?
5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol has a molecular weight of 514.88 g/mol, XLogP of 11.33, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 150426308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).