8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol

C36H73NO3 — CID 166728750

IUPAC8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol
SMILESCCC(C)(OCCC(C)CCC=C(C)C)C(C)(C)CCCC(C)CCOC(C)(N)C(C)(C)CCCC(C)CCO
InChIInChI=1S/C36H73NO3/c1-13-35(11,39-27-22-31(5)18-14-17-29(2)3)33(7,8)24-15-20-32(6)23-28-40-36(12,37)34(9,10)25-16-19-30(4)21-26-38/h17,30-32,38H,13-16,18-28,37H2,1-12H3
InChIKeyJJMRKPUJHHYOHW-UHFFFAOYSA-N
MW567.98 g/mol
LogP10.07
Rot. Bonds24

About 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol

8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol (PubChem CID 166728750) has the molecular formula C36H73NO3 and a molecular weight of 567.98 g/mol. Its IUPAC name is 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol.

Molecular Properties

Compound Name8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol
PubChem CID166728750
Molecular FormulaC36H73NO3
Molecular Weight567.98 g/mol
Exact Mass567.56
IUPAC Name8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol
SMILESCCC(C)(OCCC(C)CCC=C(C)C)C(C)(C)CCCC(C)CCOC(C)(N)C(C)(C)CCCC(C)CCO
InChIInChI=1S/C36H73NO3/c1-13-35(11,39-27-22-31(5)18-14-17-29(2)3)33(7,8)24-15-20-32(6)23-28-40-36(12,37)34(9,10)25-16-19-30(4)21-26-38/h17,30-32,38H,13-16,18-28,37H2,1-12H3
InChIKeyJJMRKPUJHHYOHW-UHFFFAOYSA-N
XLogP10.07
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol?
The IUPAC name of 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol (CID 166728750) is 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol.
What is the SMILES notation for 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol?
The canonical SMILES for 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol is CCC(C)(OCCC(C)CCC=C(C)C)C(C)(C)CCCC(C)CCOC(C)(N)C(C)(C)CCCC(C)CCO.
What is the InChIKey of 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol?
The InChIKey is JJMRKPUJHHYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO3/c1-13-35(11,39-27-22-31(5)18-14-17-29(2)3)33(7,8)24-15-20-32(6)23-28-40-36(12,37)34(9,10)25-16-19-30(4)21-26-38/h17,30-32,38H,13-16,18-28,37H2,1-12H3.
What are the key properties of 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol?
8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol has a molecular weight of 567.98 g/mol, XLogP of 10.07, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-8-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecoxy]-3,7,7-trimethylnonan-1-ol is sourced from PubChem (CID 166728750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).