1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane

C104H212 — CID 160713587

IUPAC1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane
SMILESCC(C)CCCCC(C)CCCCCCCCCCCCCCCCCC(C)CCCCC(C)C.CCC(C)CCCCC(C)CCCCCCCCCCCCCCCC(C)CCCCC(C)CC.CCCCC1CCCCC1CCCCCCCCCCCCCCCC(C)CCCCC(C)C
InChIInChI=1S/2C35H72.C34H68/c1-32(2)26-22-24-30-34(5)28-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-35(6)31-25-23-27-33(3)4;1-7-32(3)26-22-24-30-34(5)28-20-18-16-14-12-10-9-11-13-15-17-19-21-29-35(6)31-25-23-27-33(4)8-2;1-5-6-27-33-29-22-23-30-34(33)28-19-17-15-13-11-9-7-8-10-12-14-16-18-25-32(4)26-21-20-24-31(2)3/h2*32-35H,7-31H2,1-6H3;31-34H,5-30H2,1-4H3
InChIKeyRSEGSUGGCQDYPL-UHFFFAOYSA-N
MW1462.84 g/mol
LogP39.33
Rot. Bonds80

About 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane

1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane (PubChem CID 160713587) has the molecular formula C104H212 and a molecular weight of 1462.84 g/mol. Its IUPAC name is 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane.

Molecular Properties

Compound Name1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane
PubChem CID160713587
Molecular FormulaC104H212
Molecular Weight1462.84 g/mol
Exact Mass1461.66
IUPAC Name1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane
SMILESCC(C)CCCCC(C)CCCCCCCCCCCCCCCCCC(C)CCCCC(C)C.CCC(C)CCCCC(C)CCCCCCCCCCCCCCCC(C)CCCCC(C)CC.CCCCC1CCCCC1CCCCCCCCCCCCCCCC(C)CCCCC(C)C
InChIInChI=1S/2C35H72.C34H68/c1-32(2)26-22-24-30-34(5)28-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-35(6)31-25-23-27-33(3)4;1-7-32(3)26-22-24-30-34(5)28-20-18-16-14-12-10-9-11-13-15-17-19-21-29-35(6)31-25-23-27-33(4)8-2;1-5-6-27-33-29-22-23-30-34(33)28-19-17-15-13-11-9-7-8-10-12-14-16-18-25-32(4)26-21-20-24-31(2)3/h2*32-35H,7-31H2,1-6H3;31-34H,5-30H2,1-4H3
InChIKeyRSEGSUGGCQDYPL-UHFFFAOYSA-N
XLogP39.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds80
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001462.84
LogP ≤ 539.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane 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-2-(5-methylheptyl)cycloheptane
CID 123996551
2,11,23-trimethylpentacosane
CID 123728262
2-methyldecane;3-methylheptane;3-methylundecane
CID 91314766
2,6,13-trimethylpentadecane
CID 123742386
1-butyl-2-(9-methyldodecyl)cyclopropane
CID 123448389
1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane
CID 58895748
3,13,19-trimethylheptatriacontane
CID 172565400
2,6,10,15,19-pentamethylhenicosane
CID 6428617
3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
2,44-dimethyltripentacontane
CID 123367078
(3R,11S)-3,11-dimethyltricosane
CID 163011810

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane?
The IUPAC name of 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane (CID 160713587) is 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane.
What is the SMILES notation for 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane?
The canonical SMILES for 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane is CC(C)CCCCC(C)CCCCCCCCCCCCCCCCCC(C)CCCCC(C)C.CCC(C)CCCCC(C)CCCCCCCCCCCCCCCC(C)CCCCC(C)CC.CCCCC1CCCCC1CCCCCCCCCCCCCCCC(C)CCCCC(C)C.
What is the InChIKey of 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane?
The InChIKey is RSEGSUGGCQDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H72.C34H68/c1-32(2)26-22-24-30-34(5)28-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-35(6)31-25-23-27-33(3)4;1-7-32(3)26-22-24-30-34(5)28-20-18-16-14-12-10-9-11-13-15-17-19-21-29-35(6)31-25-23-27-33(4)8-2;1-5-6-27-33-29-22-23-30-34(33)28-19-17-15-13-11-9-7-8-10-12-14-16-18-25-32(4)26-21-20-24-31(2)3/h2*32-35H,7-31H2,1-6H3;31-34H,5-30H2,1-4H3.
What are the key properties of 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane?
1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane has a molecular weight of 1462.84 g/mol, XLogP of 39.33, 80 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(16,21-dimethyldocosyl)cyclohexane;2,7,25,30-tetramethylhentriacontane;3,8,24,29-tetramethylhentriacontane is sourced from PubChem (CID 160713587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).