2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol

C19H32O3 — CID 21199265

IUPAC2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol
SMILESCc1c(COCCCO)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C19H32O3/c1-13-14(12-22-10-8-9-20)11-15(18(2,3)4)17(21)16(13)19(5,6)7/h11,20-21H,8-10,12H2,1-7H3
InChIKeySYJRWIGSBNXZTA-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.19
Rot. Bonds5

About 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol

2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol (PubChem CID 21199265) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol
PubChem CID21199265
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol
SMILESCc1c(COCCCO)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C19H32O3/c1-13-14(12-22-10-8-9-20)11-15(18(2,3)4)17(21)16(13)19(5,6)7/h11,20-21H,8-10,12H2,1-7H3
InChIKeySYJRWIGSBNXZTA-UHFFFAOYSA-N
XLogP4.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-3-methyl-4-sulfanylphenol
CID 91874561
2,6-ditert-butyl-4-(2-hydroxyethylamino)-3-methylphenol
CID 175430474
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
CID 21199268
(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
CID 123527017
3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol
CID 2864582
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate
CID 88599842
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol (CID 21199265) is 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol is Cc1c(COCCCO)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol?
The InChIKey is SYJRWIGSBNXZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-13-14(12-22-10-8-9-20)11-15(18(2,3)4)17(21)16(13)19(5,6)7/h11,20-21H,8-10,12H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol?
2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol has a molecular weight of 308.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol is sourced from PubChem (CID 21199265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).