1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane

C25H46 — CID 170712463

IUPAC1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane
SMILESCCCCC1CC(CC2(C)CCCCCC2)CC(C2CCCCC2)C1
InChIInChI=1S/C25H46/c1-3-4-12-21-17-22(20-25(2)15-10-5-6-11-16-25)19-24(18-21)23-13-8-7-9-14-23/h21-24H,3-20H2,1-2H3
InChIKeyCDJMTYSHKOYAKS-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.54
Rot. Bonds6

About 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane

1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane (PubChem CID 170712463) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane.

Molecular Properties

Compound Name1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane
PubChem CID170712463
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane
SMILESCCCCC1CC(CC2(C)CCCCCC2)CC(C2CCCCC2)C1
InChIInChI=1S/C25H46/c1-3-4-12-21-17-22(20-25(2)15-10-5-6-11-16-25)19-24(18-21)23-13-8-7-9-14-23/h21-24H,3-20H2,1-2H3
InChIKeyCDJMTYSHKOYAKS-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane with MolForge

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Related Compounds

(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
1-butyl-5-cyclohexylcyclopentadecane
CID 58552501
1-butyl-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-4-(4-butylcyclohexyl)-1-methylcyclohexane
CID 18597169
1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 139659090
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58552287
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane?
The IUPAC name of 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane (CID 170712463) is 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane.
What is the SMILES notation for 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane?
The canonical SMILES for 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane is CCCCC1CC(CC2(C)CCCCCC2)CC(C2CCCCC2)C1.
What is the InChIKey of 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane?
The InChIKey is CDJMTYSHKOYAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46/c1-3-4-12-21-17-22(20-25(2)15-10-5-6-11-16-25)19-24(18-21)23-13-8-7-9-14-23/h21-24H,3-20H2,1-2H3.
What are the key properties of 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane?
1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane has a molecular weight of 346.64 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane is sourced from PubChem (CID 170712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).