2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile

C25H31NO — CID 139828904

IUPAC2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
SMILESCCC1C(CC#N)C2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C25H31NO/c1-2-12-13(5-6-26)15-8-14(12)20-21(15)25-23-17-9-16(22(23)24(20)27-25)18-10-3-4-11(7-10)19(17)18/h3-4,10-25H,2,5,7-9H2,1H3
InChIKeyBNAKSACAUKBIIO-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.53
Rot. Bonds2

About 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile

2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile (PubChem CID 139828904) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile.

Molecular Properties

Compound Name2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
PubChem CID139828904
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
SMILESCCC1C(CC#N)C2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C25H31NO/c1-2-12-13(5-6-26)15-8-14(12)20-21(15)25-23-17-9-16(22(23)24(20)27-25)18-10-3-4-11(7-10)19(17)18/h3-4,10-25H,2,5,7-9H2,1H3
InChIKeyBNAKSACAUKBIIO-UHFFFAOYSA-N
XLogP4.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile 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 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile?
The IUPAC name of 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile (CID 139828904) is 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile.
What is the SMILES notation for 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile?
The canonical SMILES for 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile is CCC1C(CC#N)C2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile?
The InChIKey is BNAKSACAUKBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO/c1-2-12-13(5-6-26)15-8-14(12)20-21(15)25-23-17-9-16(22(23)24(20)27-25)18-10-3-4-11(7-10)19(17)18/h3-4,10-25H,2,5,7-9H2,1H3.
What are the key properties of 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile?
2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile has a molecular weight of 361.53 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile is sourced from PubChem (CID 139828904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).