di(cyclohexadecyl)methylcyclohexadecane

C49H94 — CID 175406938

IUPACdi(cyclohexadecyl)methylcyclohexadecane
SMILESC1CCCCCCCC(C(C2CCCCCCCCCCCCCCC2)C2CCCCCCCCCCCCCCC2)CCCCCCC1
InChIInChI=1S/C49H94/c1-4-10-16-22-28-34-40-46(41-35-29-23-17-11-5-1)49(47-42-36-30-24-18-12-6-2-7-13-19-25-31-37-43-47)48-44-38-32-26-20-14-8-3-9-15-21-27-33-39-45-48/h46-49H,1-45H2
InChIKeyQONWGAXGIYOQGT-UHFFFAOYSA-N
MW683.29 g/mol
LogP18.05
Rot. Bonds3

About di(cyclohexadecyl)methylcyclohexadecane

di(cyclohexadecyl)methylcyclohexadecane (PubChem CID 175406938) has the molecular formula C49H94 and a molecular weight of 683.29 g/mol. Its IUPAC name is di(cyclohexadecyl)methylcyclohexadecane.

Molecular Properties

Compound Namedi(cyclohexadecyl)methylcyclohexadecane
PubChem CID175406938
Molecular FormulaC49H94
Molecular Weight683.29 g/mol
Exact Mass682.74
IUPAC Namedi(cyclohexadecyl)methylcyclohexadecane
SMILESC1CCCCCCCC(C(C2CCCCCCCCCCCCCCC2)C2CCCCCCCCCCCCCCC2)CCCCCCC1
InChIInChI=1S/C49H94/c1-4-10-16-22-28-34-40-46(41-35-29-23-17-11-5-1)49(47-42-36-30-24-18-12-6-2-7-13-19-25-31-37-43-47)48-44-38-32-26-20-14-8-3-9-15-21-27-33-39-45-48/h46-49H,1-45H2
InChIKeyQONWGAXGIYOQGT-UHFFFAOYSA-N
XLogP18.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.29
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

dicyclopropylmethylcyclopentane
CID 56984657
1,2,2-tricyclohexylethylcyclohexane
CID 59850833
4-(dicyclohexylmethyl)cyclohexene
CID 23158009
4-[(4-amino-3,5-dimethylcyclohexyl)-cyclohexylmethyl]-2,6-dimethylcyclohexan-1-amine
CID 20567358
1-bromoethylcyclododecane
CID 66471074
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
difluoromethylcyclohexane
CID 11804807
cycloheptyl(cyclohexyl)methanamine
CID 65399873
1-cyclopentylethylcyclohexane
CID 57034702
cyclohexane;dichloromethylcyclohexane
CID 118430501
difluoromethylcyclopentadecane
CID 101486578
methane;propan-2-ylcyclotetradecane
CID 159882779

Frequently Asked Questions

What is the IUPAC name of di(cyclohexadecyl)methylcyclohexadecane?
The IUPAC name of di(cyclohexadecyl)methylcyclohexadecane (CID 175406938) is di(cyclohexadecyl)methylcyclohexadecane.
What is the SMILES notation for di(cyclohexadecyl)methylcyclohexadecane?
The canonical SMILES for di(cyclohexadecyl)methylcyclohexadecane is C1CCCCCCCC(C(C2CCCCCCCCCCCCCCC2)C2CCCCCCCCCCCCCCC2)CCCCCCC1.
What is the InChIKey of di(cyclohexadecyl)methylcyclohexadecane?
The InChIKey is QONWGAXGIYOQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94/c1-4-10-16-22-28-34-40-46(41-35-29-23-17-11-5-1)49(47-42-36-30-24-18-12-6-2-7-13-19-25-31-37-43-47)48-44-38-32-26-20-14-8-3-9-15-21-27-33-39-45-48/h46-49H,1-45H2.
What are the key properties of di(cyclohexadecyl)methylcyclohexadecane?
di(cyclohexadecyl)methylcyclohexadecane has a molecular weight of 683.29 g/mol, XLogP of 18.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(cyclohexadecyl)methylcyclohexadecane is sourced from PubChem (CID 175406938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).