1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol

C16H29NO2 — CID 123817652

IUPAC1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol
SMILESCC1=CC(C)C(O)C(O)C=CCCCCCN(C)C1
InChIInChI=1S/C16H29NO2/c1-13-11-14(2)16(19)15(18)9-7-5-4-6-8-10-17(3)12-13/h7,9,11,14-16,18-19H,4-6,8,10,12H2,1-3H3
InChIKeyBTVVNPZHOLVGMF-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.35
Rot. Bonds

About 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol

1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol (PubChem CID 123817652) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol.

Molecular Properties

Compound Name1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol
PubChem CID123817652
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol
SMILESCC1=CC(C)C(O)C(O)C=CCCCCCN(C)C1
InChIInChI=1S/C16H29NO2/c1-13-11-14(2)16(19)15(18)9-7-5-4-6-8-10-17(3)12-13/h7,9,11,14-16,18-19H,4-6,8,10,12H2,1-3H3
InChIKeyBTVVNPZHOLVGMF-UHFFFAOYSA-N
XLogP2.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol?
The IUPAC name of 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol (CID 123817652) is 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol.
What is the SMILES notation for 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol?
The canonical SMILES for 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol is CC1=CC(C)C(O)C(O)C=CCCCCCN(C)C1.
What is the InChIKey of 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol?
The InChIKey is BTVVNPZHOLVGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-13-11-14(2)16(19)15(18)9-7-5-4-6-8-10-17(3)12-13/h7,9,11,14-16,18-19H,4-6,8,10,12H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol?
1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol has a molecular weight of 267.41 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-1-azacyclotetradeca-3,8-diene-6,7-diol is sourced from PubChem (CID 123817652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).