6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane

C22H32 — CID 123857656

IUPAC6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
SMILESCC1(C)CC2C(C1)C1CC2C2C3CC(C4C5CCC(C5)C34)C12
InChIInChI=1S/C22H32/c1-22(2)8-16-12-6-13(17(16)9-22)21-15-7-14(20(12)21)18-10-3-4-11(5-10)19(15)18/h10-21H,3-9H2,1-2H3
InChIKeyNYABFYVRIDVURF-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.23
Rot. Bonds

About 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane

6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane (PubChem CID 123857656) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane.

Molecular Properties

Compound Name6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
PubChem CID123857656
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
SMILESCC1(C)CC2C(C1)C1CC2C2C3CC(C4C5CCC(C5)C34)C12
InChIInChI=1S/C22H32/c1-22(2)8-16-12-6-13(17(16)9-22)21-15-7-14(20(12)21)18-10-3-4-11(5-10)19(15)18/h10-21H,3-9H2,1-2H3
InChIKeyNYABFYVRIDVURF-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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Related Compounds

11,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 123292612
5-(3,3-dimethylcyclobutyl)bicyclo[2.1.1]hexane
CID 143329960
4,4,6,7-tetramethyltricyclo[8.2.0.02,12]dodecane
CID 123703409
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 123435444
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 91597819
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
tetrakis(pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane);tris(pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane)
CID 158145834
bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol
CID 159244337
heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
CID 154522326

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
The IUPAC name of 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane (CID 123857656) is 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane.
What is the SMILES notation for 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
The canonical SMILES for 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane is CC1(C)CC2C(C1)C1CC2C2C3CC(C4C5CCC(C5)C34)C12.
What is the InChIKey of 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
The InChIKey is NYABFYVRIDVURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-22(2)8-16-12-6-13(17(16)9-22)21-15-7-14(20(12)21)18-10-3-4-11(5-10)19(15)18/h10-21H,3-9H2,1-2H3.
What are the key properties of 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane?
6,6-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 6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane is sourced from PubChem (CID 123857656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).