1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol

C16H31NO — CID 71188640

IUPAC1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol
SMILESCCCCCC(C)(O)C(CN)C1CC=C(C)CC1
InChIInChI=1S/C16H31NO/c1-4-5-6-11-16(3,18)15(12-17)14-9-7-13(2)8-10-14/h7,14-15,18H,4-6,8-12,17H2,1-3H3
InChIKeyLVWPTKQVOLBEJR-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.64
Rot. Bonds7

About 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol

1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol (PubChem CID 71188640) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol.

Molecular Properties

Compound Name1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol
PubChem CID71188640
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol
SMILESCCCCCC(C)(O)C(CN)C1CC=C(C)CC1
InChIInChI=1S/C16H31NO/c1-4-5-6-11-16(3,18)15(12-17)14-9-7-13(2)8-10-14/h7,14-15,18H,4-6,8-12,17H2,1-3H3
InChIKeyLVWPTKQVOLBEJR-UHFFFAOYSA-N
XLogP3.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol?
The IUPAC name of 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol (CID 71188640) is 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol.
What is the SMILES notation for 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol?
The canonical SMILES for 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol is CCCCCC(C)(O)C(CN)C1CC=C(C)CC1.
What is the InChIKey of 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol?
The InChIKey is LVWPTKQVOLBEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-5-6-11-16(3,18)15(12-17)14-9-7-13(2)8-10-14/h7,14-15,18H,4-6,8-12,17H2,1-3H3.
What are the key properties of 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol?
1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol has a molecular weight of 253.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyl-2-(4-methylcyclohex-3-en-1-yl)octan-3-ol is sourced from PubChem (CID 71188640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).