1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane

C25H42 — CID 20693689

IUPAC1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane
SMILESCC#CC1(CC2CCC(C)CC2)CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C25H42/c1-4-15-25(19-24-11-7-21(3)8-12-24)16-13-23(14-17-25)18-22-9-5-20(2)6-10-22/h20-24H,5-14,16-19H2,1-3H3
InChIKeyXEFDLWOJAYPQDJ-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.62
Rot. Bonds4

About 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane

1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane (PubChem CID 20693689) has the molecular formula C25H42 and a molecular weight of 342.61 g/mol. Its IUPAC name is 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane.

Molecular Properties

Compound Name1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane
PubChem CID20693689
Molecular FormulaC25H42
Molecular Weight342.61 g/mol
Exact Mass342.33
IUPAC Name1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane
SMILESCC#CC1(CC2CCC(C)CC2)CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C25H42/c1-4-15-25(19-24-11-7-21(3)8-12-24)16-13-23(14-17-25)18-22-9-5-20(2)6-10-22/h20-24H,5-14,16-19H2,1-3H3
InChIKeyXEFDLWOJAYPQDJ-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylcyclohexyl)methyl]cyclopropane-1-carbonitrile
CID 130596815
methane;1-methyl-4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexane
CID 158911211
methane;1-methyl-4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexane
CID 161317011
ethane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane
CID 143714212
1-(4-methylcyclohexyl)-4-[(4-methylcyclohexyl)methyl]cyclohexan-1-ol
CID 59969086
2-methyl-5-[(4-methyl-4-prop-1-ynylcyclohexyl)methyl]-1,3-dioxane
CID 20693730
1-[(4-ethylcyclohexyl)methyl]-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexane;methane
CID 160789108
1,1-difluoro-2-methyl-5-[(4-methylcyclohexyl)methyl]cyclohexane
CID 130261235
1-[(3,3-difluorocyclobutyl)methyl]-4-methylcyclohexane
CID 130469055
6-methyl-2-[(4-methylcyclohexyl)methyl]spiro[3.3]heptane
CID 167617145
1-(cyclohexylmethyl)-4-methylcyclohexane;ethane;methylcyclohexane
CID 142912938
1-cyclohexyl-4-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]cyclohexane
CID 159873536

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane?
The IUPAC name of 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane (CID 20693689) is 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane.
What is the SMILES notation for 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane?
The canonical SMILES for 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane is CC#CC1(CC2CCC(C)CC2)CCC(CC2CCC(C)CC2)CC1.
What is the InChIKey of 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane?
The InChIKey is XEFDLWOJAYPQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42/c1-4-15-25(19-24-11-7-21(3)8-12-24)16-13-23(14-17-25)18-22-9-5-20(2)6-10-22/h20-24H,5-14,16-19H2,1-3H3.
What are the key properties of 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane?
1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane has a molecular weight of 342.61 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-methylcyclohexyl)methyl]-1-prop-1-ynylcyclohexane is sourced from PubChem (CID 20693689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).