5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol

C25H36O6 — CID 135398413

IUPAC5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol
SMILESC=CC(C)(C)C(OCCCCCO)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C25H36O6/c1-8-25(2,3)24(31-15-11-9-10-14-26)17-16-20(29-6)21-18(27-4)12-13-19(28-5)22(21)23(17)30-7/h8,12-13,16,24,26H,1,9-11,14-15H2,2-7H3
InChIKeyRFQKICWJTHSPIW-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.31
Rot. Bonds13

About 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol

5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol (PubChem CID 135398413) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol
PubChem CID135398413
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol
SMILESC=CC(C)(C)C(OCCCCCO)c1cc(OC)c2c(OC)ccc(OC)c2c1OC
InChIInChI=1S/C25H36O6/c1-8-25(2,3)24(31-15-11-9-10-14-26)17-16-20(29-6)21-18(27-4)12-13-19(28-5)22(21)23(17)30-7/h8,12-13,16,24,26H,1,9-11,14-15H2,2-7H3
InChIKeyRFQKICWJTHSPIW-UHFFFAOYSA-N
XLogP5.31
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol?
The IUPAC name of 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol (CID 135398413) is 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol.
What is the SMILES notation for 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol?
The canonical SMILES for 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol is C=CC(C)(C)C(OCCCCCO)c1cc(OC)c2c(OC)ccc(OC)c2c1OC.
What is the InChIKey of 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol?
The InChIKey is RFQKICWJTHSPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6/c1-8-25(2,3)24(31-15-11-9-10-14-26)17-16-20(29-6)21-18(27-4)12-13-19(28-5)22(21)23(17)30-7/h8,12-13,16,24,26H,1,9-11,14-15H2,2-7H3.
What are the key properties of 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol?
5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol has a molecular weight of 432.56 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-dimethyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)but-3-enoxy]pentan-1-ol is sourced from PubChem (CID 135398413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).