1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol

C15H29NO — CID 67554809

IUPAC1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol
SMILESCC(C)C(C(C)CCC(N)O)C1C=CCCC1
InChIInChI=1S/C15H29NO/c1-11(2)15(12(3)9-10-14(16)17)13-7-5-4-6-8-13/h5,7,11-15,17H,4,6,8-10,16H2,1-3H3
InChIKeyBRKMWATVYPIEGI-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.31
Rot. Bonds6

About 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol

1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol (PubChem CID 67554809) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol.

Molecular Properties

Compound Name1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol
PubChem CID67554809
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol
SMILESCC(C)C(C(C)CCC(N)O)C1C=CCCC1
InChIInChI=1S/C15H29NO/c1-11(2)15(12(3)9-10-14(16)17)13-7-5-4-6-8-13/h5,7,11-15,17H,4,6,8-10,16H2,1-3H3
InChIKeyBRKMWATVYPIEGI-UHFFFAOYSA-N
XLogP3.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol?
The IUPAC name of 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol (CID 67554809) is 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol.
What is the SMILES notation for 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol?
The canonical SMILES for 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol is CC(C)C(C(C)CCC(N)O)C1C=CCCC1.
What is the InChIKey of 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol?
The InChIKey is BRKMWATVYPIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-11(2)15(12(3)9-10-14(16)17)13-7-5-4-6-8-13/h5,7,11-15,17H,4,6,8-10,16H2,1-3H3.
What are the key properties of 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol?
1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol has a molecular weight of 239.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol is sourced from PubChem (CID 67554809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).