4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane

C69H132 — CID 144902298

IUPAC4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane
SMILESCCC1CC(CCCCCCCCCC(CCCCCCCCCC2CCC(C)C(C)C2)(CCCCCCCCCC2CCC(C)C(C)C2)CCCCCCCC2CCCC(C)C(C)C2)CCC1C
InChIInChI=1S/C69H132/c1-9-68-56-67(48-45-60(68)5)41-31-22-15-12-18-26-34-51-69(52-35-27-19-23-28-38-64-42-36-37-57(2)61(6)53-64,49-32-24-16-10-13-20-29-39-65-46-43-58(3)62(7)54-65)50-33-25-17-11-14-21-30-40-66-47-44-59(4)63(8)55-66/h57-68H,9-56H2,1-8H3
InChIKeyHOPRTDXGTQMZKD-UHFFFAOYSA-N
MW961.81 g/mol
LogP24.31
Rot. Bonds39

About 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane

4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane (PubChem CID 144902298) has the molecular formula C69H132 and a molecular weight of 961.81 g/mol. Its IUPAC name is 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane.

Molecular Properties

Compound Name4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane
PubChem CID144902298
Molecular FormulaC69H132
Molecular Weight961.81 g/mol
Exact Mass961.03
IUPAC Name4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane
SMILESCCC1CC(CCCCCCCCCC(CCCCCCCCCC2CCC(C)C(C)C2)(CCCCCCCCCC2CCC(C)C(C)C2)CCCCCCCC2CCCC(C)C(C)C2)CCC1C
InChIInChI=1S/C69H132/c1-9-68-56-67(48-45-60(68)5)41-31-22-15-12-18-26-34-51-69(52-35-27-19-23-28-38-64-42-36-37-57(2)61(6)53-64,49-32-24-16-10-13-20-29-39-65-46-43-58(3)62(7)54-65)50-33-25-17-11-14-21-30-40-66-47-44-59(4)63(8)55-66/h57-68H,9-56H2,1-8H3
InChIKeyHOPRTDXGTQMZKD-UHFFFAOYSA-N
XLogP24.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.81
LogP ≤ 524.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane 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

2-ethyl-1-methyl-4-propylcyclodecane
CID 123259333
5-(3,4-dimethylcyclohexyl)pentan-1-ol
CID 126691015
4-[9-(3,4-dimethylcyclohexyl)nonyl]cyclohexane-1-carbaldehyde
CID 88959924
4-[10-(3,4-dimethylcyclohexyl)decyl]cyclohexane-1-carbaldehyde
CID 88959947
4-(8-methoxyoctyl)-1,2-dimethylcyclohexane
CID 143227384
1-(6-cyclopropylhexyl)-2-ethylcyclopropane
CID 123193408
1-[2-(2-methylcyclopropyl)ethyl]-4-propylcycloheptane
CID 123786912
3-(3-ethyl-4-methylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552613
5-cyclobutylpentylcyclobutane
CID 173228999
1,3-diheptylcyclohexane
CID 19973333
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol
CID 89356895
(2R)-4-[(6S)-3,6-dimethyl-8-(2-methylcyclohexyl)octyl]-1,2-dimethylcyclohexane;ethane
CID 142386788

Frequently Asked Questions

What is the IUPAC name of 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane?
The IUPAC name of 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane (CID 144902298) is 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane.
What is the SMILES notation for 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane?
The canonical SMILES for 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane is CCC1CC(CCCCCCCCCC(CCCCCCCCCC2CCC(C)C(C)C2)(CCCCCCCCCC2CCC(C)C(C)C2)CCCCCCCC2CCCC(C)C(C)C2)CCC1C.
What is the InChIKey of 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane?
The InChIKey is HOPRTDXGTQMZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H132/c1-9-68-56-67(48-45-60(68)5)41-31-22-15-12-18-26-34-51-69(52-35-27-19-23-28-38-64-42-36-37-57(2)61(6)53-64,49-32-24-16-10-13-20-29-39-65-46-43-58(3)62(7)54-65)50-33-25-17-11-14-21-30-40-66-47-44-59(4)63(8)55-66/h57-68H,9-56H2,1-8H3.
What are the key properties of 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane?
4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane has a molecular weight of 961.81 g/mol, XLogP of 24.31, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,8-bis[9-(3,4-dimethylcyclohexyl)nonyl]-17-(3-ethyl-4-methylcyclohexyl)heptadecyl]-1,2-dimethylcycloheptane is sourced from PubChem (CID 144902298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).