bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol

C46H70O3 — CID 159244337

IUPACbis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol
SMILESCC.CC.CC1(C)CC2C3CCC(C3)C2C1.CC1(C)CC2C3CCC(C3)C2C1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C12H20.3C6H6O.2C2H6/c2*1-12(2)6-10-8-3-4-9(5-8)11(10)7-12;3*7-6-4-2-1-3-5-6;2*1-2/h2*8-11H,3-7H2,1-2H3;3*1-5,7H;2*1-2H3
InChIKeyKUMKOBAOEKNVRB-UHFFFAOYSA-N
MW671.06 g/mol
LogP13.17
Rot. Bonds

About bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol

bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol (PubChem CID 159244337) has the molecular formula C46H70O3 and a molecular weight of 671.06 g/mol. Its IUPAC name is bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol.

Molecular Properties

Compound Namebis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol
PubChem CID159244337
Molecular FormulaC46H70O3
Molecular Weight671.06 g/mol
Exact Mass670.53
IUPAC Namebis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol
SMILESCC.CC.CC1(C)CC2C3CCC(C3)C2C1.CC1(C)CC2C3CCC(C3)C2C1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C12H20.3C6H6O.2C2H6/c2*1-12(2)6-10-8-3-4-9(5-8)11(10)7-12;3*7-6-4-2-1-3-5-6;2*1-2/h2*8-11H,3-7H2,1-2H3;3*1-5,7H;2*1-2H3
InChIKeyKUMKOBAOEKNVRB-UHFFFAOYSA-N
XLogP13.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 513.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;phenol;propane;tricyclo[5.2.1.02,6]decane
CID 158010646
ethane;phenol
CID 161156308
11,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 123292612
ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol
CID 160695499
ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)
CID 157439447
4-methylphenol;tricyclo[5.2.1.02,6]decane;1,4-xylene
CID 159970740
benzene;hypochlorous acid;phenol
CID 174898371
4-cyclopentylcyclohexan-1-ol;phenol
CID 163594426
4-[8-(4-hydroxyphenyl)-8-tricyclo[5.2.1.02,6]decanyl]phenol;phenol
CID 23227246
azane;hypochlorous acid;phenol
CID 159093398
1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone
CID 134907450
phenol;chloride
CID 23313261

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol?
The IUPAC name of bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol (CID 159244337) is bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol.
What is the SMILES notation for bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol?
The canonical SMILES for bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol is CC.CC.CC1(C)CC2C3CCC(C3)C2C1.CC1(C)CC2C3CCC(C3)C2C1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol?
The InChIKey is KUMKOBAOEKNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20.3C6H6O.2C2H6/c2*1-12(2)6-10-8-3-4-9(5-8)11(10)7-12;3*7-6-4-2-1-3-5-6;2*1-2/h2*8-11H,3-7H2,1-2H3;3*1-5,7H;2*1-2H3.
What are the key properties of bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol?
bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol has a molecular weight of 671.06 g/mol, XLogP of 13.17, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol is sourced from PubChem (CID 159244337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).