3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol

C19H32O3 — CID 21199268

IUPAC3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
SMILESCOc1c(C(C)(C)C)cc(COCCCO)cc1C(C)(C)C
InChIInChI=1S/C19H32O3/c1-18(2,3)15-11-14(13-22-10-8-9-20)12-16(17(15)21-7)19(4,5)6/h11-12,20H,8-10,13H2,1-7H3
InChIKeyHDOJIOBSNQREML-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.19
Rot. Bonds6

About 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol

3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol (PubChem CID 21199268) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
PubChem CID21199268
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
SMILESCOc1c(C(C)(C)C)cc(COCCCO)cc1C(C)(C)C
InChIInChI=1S/C19H32O3/c1-18(2,3)15-11-14(13-22-10-8-9-20)12-16(17(15)21-7)19(4,5)6/h11-12,20H,8-10,13H2,1-7H3
InChIKeyHDOJIOBSNQREML-UHFFFAOYSA-N
XLogP4.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol?
The IUPAC name of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol (CID 21199268) is 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol is COc1c(C(C)(C)C)cc(COCCCO)cc1C(C)(C)C.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol?
The InChIKey is HDOJIOBSNQREML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-18(2,3)15-11-14(13-22-10-8-9-20)12-16(17(15)21-7)19(4,5)6/h11-12,20H,8-10,13H2,1-7H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol?
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol has a molecular weight of 308.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol is sourced from PubChem (CID 21199268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).