4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol

C23H48N4O — CID 138700667

IUPAC4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol
SMILESC=C(CCCCCCC)CC(O)CN1CCCNCCCNCCCNCC1
InChIInChI=1S/C23H48N4O/c1-3-4-5-6-7-11-22(2)20-23(28)21-27-18-10-16-25-14-8-12-24-13-9-15-26-17-19-27/h23-26,28H,2-21H2,1H3
InChIKeyVFJPFWGEYFEQOA-UHFFFAOYSA-N
MW396.66 g/mol
LogP2.91
Rot. Bonds10

About 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol

4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol (PubChem CID 138700667) has the molecular formula C23H48N4O and a molecular weight of 396.66 g/mol. Its IUPAC name is 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol.

Molecular Properties

Compound Name4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol
PubChem CID138700667
Molecular FormulaC23H48N4O
Molecular Weight396.66 g/mol
Exact Mass396.38
IUPAC Name4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol
SMILESC=C(CCCCCCC)CC(O)CN1CCCNCCCNCCCNCC1
InChIInChI=1S/C23H48N4O/c1-3-4-5-6-7-11-22(2)20-23(28)21-27-18-10-16-25-14-8-12-24-13-9-15-26-17-19-27/h23-26,28H,2-21H2,1H3
InChIKeyVFJPFWGEYFEQOA-UHFFFAOYSA-N
XLogP2.91
TPSA59.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol?
The IUPAC name of 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol (CID 138700667) is 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol.
What is the SMILES notation for 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol?
The canonical SMILES for 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol is C=C(CCCCCCC)CC(O)CN1CCCNCCCNCCCNCC1.
What is the InChIKey of 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol?
The InChIKey is VFJPFWGEYFEQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4O/c1-3-4-5-6-7-11-22(2)20-23(28)21-27-18-10-16-25-14-8-12-24-13-9-15-26-17-19-27/h23-26,28H,2-21H2,1H3.
What are the key properties of 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol?
4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol has a molecular weight of 396.66 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(1,4,8,12-tetrazacyclopentadec-1-yl)undecan-2-ol is sourced from PubChem (CID 138700667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).