2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol

C23H36O3 — CID 90955240

IUPAC2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol
SMILESCCC1(CCCC(C)(C)COC(C)(C)O)C=c2ccccc2=CC1OC
InChIInChI=1S/C23H36O3/c1-7-23(14-10-13-21(2,3)17-26-22(4,5)24)16-19-12-9-8-11-18(19)15-20(23)25-6/h8-9,11-12,15-16,20,24H,7,10,13-14,17H2,1-6H3
InChIKeyXHPFQQGMXBZYAC-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.61
Rot. Bonds9

About 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol

2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol (PubChem CID 90955240) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol.

Molecular Properties

Compound Name2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol
PubChem CID90955240
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol
SMILESCCC1(CCCC(C)(C)COC(C)(C)O)C=c2ccccc2=CC1OC
InChIInChI=1S/C23H36O3/c1-7-23(14-10-13-21(2,3)17-26-22(4,5)24)16-19-12-9-8-11-18(19)15-20(23)25-6/h8-9,11-12,15-16,20,24H,7,10,13-14,17H2,1-6H3
InChIKeyXHPFQQGMXBZYAC-UHFFFAOYSA-N
XLogP3.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol?
The IUPAC name of 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol (CID 90955240) is 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol.
What is the SMILES notation for 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol?
The canonical SMILES for 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol is CCC1(CCCC(C)(C)COC(C)(C)O)C=c2ccccc2=CC1OC.
What is the InChIKey of 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol?
The InChIKey is XHPFQQGMXBZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-23(14-10-13-21(2,3)17-26-22(4,5)24)16-19-12-9-8-11-18(19)15-20(23)25-6/h8-9,11-12,15-16,20,24H,7,10,13-14,17H2,1-6H3.
What are the key properties of 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol?
2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol has a molecular weight of 360.54 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethyl-3-methoxy-3H-naphthalen-2-yl)-2,2-dimethylpentoxy]propan-2-ol is sourced from PubChem (CID 90955240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).