14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane

C22H32 — CID 123435444

IUPAC14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
SMILESCC1(C)CC2CC1C1C3CC(C21)C1C2CC(C4CCCC42)C31
InChIInChI=1S/C22H32/c1-22(2)9-10-6-17(22)21-16-8-15(18(10)21)19-13-7-14(20(16)19)12-5-3-4-11(12)13/h10-21H,3-9H2,1-2H3
InChIKeyHYGDYDPCTOGODW-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.23
Rot. Bonds

About 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane

14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane (PubChem CID 123435444) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane.

Molecular Properties

Compound Name14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
PubChem CID123435444
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
SMILESCC1(C)CC2CC1C1C3CC(C21)C1C2CC(C4CCCC42)C31
InChIInChI=1S/C22H32/c1-22(2)9-10-6-17(22)21-16-8-15(18(10)21)19-13-7-14(20(16)19)12-5-3-4-11(12)13/h10-21H,3-9H2,1-2H3
InChIKeyHYGDYDPCTOGODW-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
The IUPAC name of 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane (CID 123435444) is 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane.
What is the SMILES notation for 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
The canonical SMILES for 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane is CC1(C)CC2CC1C1C3CC(C21)C1C2CC(C4CCCC42)C31.
What is the InChIKey of 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
The InChIKey is HYGDYDPCTOGODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-22(2)9-10-6-17(22)21-16-8-15(18(10)21)19-13-7-14(20(16)19)12-5-3-4-11(12)13/h10-21H,3-9H2,1-2H3.
What are the key properties of 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane has a molecular weight of 296.50 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane is sourced from PubChem (CID 123435444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).