1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane

C21H40O — CID 19850398

IUPAC1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(COC)CC2)CC1
InChIInChI=1S/C21H40O/c1-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(12-16-21)17-22-2/h18-21H,3-17H2,1-2H3
InChIKeyJTGPGMVAXNOFNL-UHFFFAOYSA-N
MW308.55 g/mol
LogP6.61
Rot. Bonds9

About 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane

1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane (PubChem CID 19850398) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
PubChem CID19850398
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(COC)CC2)CC1
InChIInChI=1S/C21H40O/c1-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(12-16-21)17-22-2/h18-21H,3-17H2,1-2H3
InChIKeyJTGPGMVAXNOFNL-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane 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-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1-(3-fluoropropyl)-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19780918

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane (CID 19850398) is 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane is CCCCCCCC1CCC(C2CCC(COC)CC2)CC1.
What is the InChIKey of 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is JTGPGMVAXNOFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(12-16-21)17-22-2/h18-21H,3-17H2,1-2H3.
What are the key properties of 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane has a molecular weight of 308.55 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19850398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).