4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane

C21H34 — CID 163953977

IUPAC4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane
SMILESCC12CC3CCC3CCC3CC4CCCC4CCC3C1C2
InChIInChI=1S/C21H34/c1-21-12-18-8-6-15(18)5-7-17-11-16-4-2-3-14(16)9-10-19(17)20(21)13-21/h14-20H,2-13H2,1H3
InChIKeySBSZASJWGNEFBI-UHFFFAOYSA-N
MW286.50 g/mol
LogP6.06
Rot. Bonds

About 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane

4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane (PubChem CID 163953977) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane.

Molecular Properties

Compound Name4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane
PubChem CID163953977
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane
SMILESCC12CC3CCC3CCC3CC4CCCC4CCC3C1C2
InChIInChI=1S/C21H34/c1-21-12-18-8-6-15(18)5-7-17-11-16-4-2-3-14(16)9-10-19(17)20(21)13-21/h14-20H,2-13H2,1H3
InChIKeySBSZASJWGNEFBI-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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tricyclo[4.4.0.02,8]decane
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tricyclo[4.3.1.12,5]undecane
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Frequently Asked Questions

What is the IUPAC name of 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane?
The IUPAC name of 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane (CID 163953977) is 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane.
What is the SMILES notation for 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane?
The canonical SMILES for 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane is CC12CC3CCC3CCC3CC4CCCC4CCC3C1C2.
What is the InChIKey of 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane?
The InChIKey is SBSZASJWGNEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34/c1-21-12-18-8-6-15(18)5-7-17-11-16-4-2-3-14(16)9-10-19(17)20(21)13-21/h14-20H,2-13H2,1H3.
What are the key properties of 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane?
4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane has a molecular weight of 286.50 g/mol, XLogP of 6.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane is sourced from PubChem (CID 163953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).