cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol

C16H29NO2 — CID 142251035

IUPACcyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol
SMILESCCCC(O)C(CC)CNC.OC1=CC=CCC=C1
InChIInChI=1S/C9H21NO.C7H8O/c1-4-6-9(11)8(5-2)7-10-3;8-7-5-3-1-2-4-6-7/h8-11H,4-7H2,1-3H3;1,3-6,8H,2H2
InChIKeyNIYCJPLFCNGZMN-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.34
Rot. Bonds6

About cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol

cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol (PubChem CID 142251035) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol
PubChem CID142251035
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Namecyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol
SMILESCCCC(O)C(CC)CNC.OC1=CC=CCC=C1
InChIInChI=1S/C9H21NO.C7H8O/c1-4-6-9(11)8(5-2)7-10-3;8-7-5-3-1-2-4-6-7/h8-11H,4-7H2,1-3H3;1,3-6,8H,2H2
InChIKeyNIYCJPLFCNGZMN-UHFFFAOYSA-N
XLogP3.34
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol?
The IUPAC name of cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol (CID 142251035) is cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol?
The canonical SMILES for cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol is CCCC(O)C(CC)CNC.OC1=CC=CCC=C1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol?
The InChIKey is NIYCJPLFCNGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO.C7H8O/c1-4-6-9(11)8(5-2)7-10-3;8-7-5-3-1-2-4-6-7/h8-11H,4-7H2,1-3H3;1,3-6,8H,2H2.
What are the key properties of cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol?
cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol has a molecular weight of 267.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-ol;3-(methylaminomethyl)heptan-4-ol is sourced from PubChem (CID 142251035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).