1-hexyl-3,9-dimethylcyclononadecane

C27H54 — CID 59972329

IUPAC1-hexyl-3,9-dimethylcyclononadecane
SMILESCCCCCCC1CCCCCCCCCCC(C)CCCCCC(C)C1
InChIInChI=1S/C27H54/c1-4-5-6-17-22-27-23-18-12-10-8-7-9-11-14-19-25(2)20-15-13-16-21-26(3)24-27/h25-27H,4-24H2,1-3H3
InChIKeyDUEFOPKOHQIXFW-UHFFFAOYSA-N
MW378.73 g/mol
LogP10.10
Rot. Bonds5

About 1-hexyl-3,9-dimethylcyclononadecane

1-hexyl-3,9-dimethylcyclononadecane (PubChem CID 59972329) has the molecular formula C27H54 and a molecular weight of 378.73 g/mol. Its IUPAC name is 1-hexyl-3,9-dimethylcyclononadecane.

Molecular Properties

Compound Name1-hexyl-3,9-dimethylcyclononadecane
PubChem CID59972329
Molecular FormulaC27H54
Molecular Weight378.73 g/mol
Exact Mass378.42
IUPAC Name1-hexyl-3,9-dimethylcyclononadecane
SMILESCCCCCCC1CCCCCCCCCCC(C)CCCCCC(C)C1
InChIInChI=1S/C27H54/c1-4-5-6-17-22-27-23-18-12-10-8-7-9-11-14-19-25(2)20-15-13-16-21-26(3)24-27/h25-27H,4-24H2,1-3H3
InChIKeyDUEFOPKOHQIXFW-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.73
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-hexyl-3,9-dimethylcyclononadecane with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
1-methyl-4-pentylcycloheptane
CID 123318058
1,3-diheptylcyclohexane
CID 19973333
azane;heptylcyclohexane
CID 121434222
ethane;tris(methylcyclohexane);octane
CID 142912940
1-butyl-4-methylcyclooctane
CID 123623113

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,9-dimethylcyclononadecane?
The IUPAC name of 1-hexyl-3,9-dimethylcyclononadecane (CID 59972329) is 1-hexyl-3,9-dimethylcyclononadecane.
What is the SMILES notation for 1-hexyl-3,9-dimethylcyclononadecane?
The canonical SMILES for 1-hexyl-3,9-dimethylcyclononadecane is CCCCCCC1CCCCCCCCCCC(C)CCCCCC(C)C1.
What is the InChIKey of 1-hexyl-3,9-dimethylcyclononadecane?
The InChIKey is DUEFOPKOHQIXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54/c1-4-5-6-17-22-27-23-18-12-10-8-7-9-11-14-19-25(2)20-15-13-16-21-26(3)24-27/h25-27H,4-24H2,1-3H3.
What are the key properties of 1-hexyl-3,9-dimethylcyclononadecane?
1-hexyl-3,9-dimethylcyclononadecane has a molecular weight of 378.73 g/mol, XLogP of 10.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,9-dimethylcyclononadecane is sourced from PubChem (CID 59972329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).