2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol

C25H44O2 — CID 123744971

IUPAC2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol
SMILESCC(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)C1=CC=C2CCCCC2C1C
InChIInChI=1S/C25H44O2/c1-17-20(15-14-19-12-10-11-13-21(17)19)18(2)27-22(26)25(9,24(6,7)8)16-23(3,4)5/h14-15,17-18,21-22,26H,10-13,16H2,1-9H3
InChIKeyFIBNVSFNOKFWIK-UHFFFAOYSA-N
MW376.63 g/mol
LogP6.89
Rot. Bonds5

About 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol

2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol (PubChem CID 123744971) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol
PubChem CID123744971
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol
SMILESCC(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)C1=CC=C2CCCCC2C1C
InChIInChI=1S/C25H44O2/c1-17-20(15-14-19-12-10-11-13-21(17)19)18(2)27-22(26)25(9,24(6,7)8)16-23(3,4)5/h14-15,17-18,21-22,26H,10-13,16H2,1-9H3
InChIKeyFIBNVSFNOKFWIK-UHFFFAOYSA-N
XLogP6.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol?
The IUPAC name of 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol (CID 123744971) is 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol.
What is the SMILES notation for 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol?
The canonical SMILES for 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol is CC(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)C1=CC=C2CCCCC2C1C.
What is the InChIKey of 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol?
The InChIKey is FIBNVSFNOKFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-17-20(15-14-19-12-10-11-13-21(17)19)18(2)27-22(26)25(9,24(6,7)8)16-23(3,4)5/h14-15,17-18,21-22,26H,10-13,16H2,1-9H3.
What are the key properties of 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol?
2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol has a molecular weight of 376.63 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,4,4-trimethyl-1-[1-(1-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-yl)ethoxy]pentan-1-ol is sourced from PubChem (CID 123744971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).