octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane

C68H96O16 — CID 161453979

IUPACoctakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane
SMILESCC(C)CC(C)C.CCC.CCC.CCC(C)C(C)C.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C7H16.8C6H6O2.2C3H8/c1-6(2)5-7(3)4;1-5-7(4)6(2)3;8*7-5-2-1-3-6(8)4-5;2*1-3-2/h2*6-7H,5H2,1-4H3;8*1-4,7-8H;2*3H2,1-2H3
InChIKeyWAXFBROPCYCQRA-UHFFFAOYSA-N
MW1169.50 g/mol
LogP16.99
Rot. Bonds4

About octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane

octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane (PubChem CID 161453979) has the molecular formula C68H96O16 and a molecular weight of 1169.50 g/mol. Its IUPAC name is octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane.

Molecular Properties

Compound Nameoctakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane
PubChem CID161453979
Molecular FormulaC68H96O16
Molecular Weight1169.50 g/mol
Exact Mass1168.67
IUPAC Nameoctakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane
SMILESCC(C)CC(C)C.CCC.CCC.CCC(C)C(C)C.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C7H16.8C6H6O2.2C3H8/c1-6(2)5-7(3)4;1-5-7(4)6(2)3;8*7-5-2-1-3-6(8)4-5;2*1-3-2/h2*6-7H,5H2,1-4H3;8*1-4,7-8H;2*3H2,1-2H3
InChIKeyWAXFBROPCYCQRA-UHFFFAOYSA-N
XLogP16.99
TPSA323.68 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.50
LogP ≤ 516.99
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

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Related Compounds

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CID 159730044
tetrakis(benzene-1,3-diol);2,4-dimethylpentane;propane
CID 157137279
benzene-1,3-diol;propane-1,2-diol
CID 158855100
3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054
3-(3-hydroxy-2-methylpentyl)phenol
CID 19426978
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
bis(benzene-1,3-diol);hydrate
CID 174320343
bis(benzene-1,3-diol);methane
CID 70633400
benzene-1,3-diol;tris(yttrium)
CID 23386139
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
6-(5-methylhexan-3-yl)naphthalen-2-ol
CID 123500206

Frequently Asked Questions

What is the IUPAC name of octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane?
The IUPAC name of octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane (CID 161453979) is octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane.
What is the SMILES notation for octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane?
The canonical SMILES for octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane is CC(C)CC(C)C.CCC.CCC.CCC(C)C(C)C.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.Oc1cccc(O)c1.
What is the InChIKey of octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane?
The InChIKey is WAXFBROPCYCQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16.8C6H6O2.2C3H8/c1-6(2)5-7(3)4;1-5-7(4)6(2)3;8*7-5-2-1-3-6(8)4-5;2*1-3-2/h2*6-7H,5H2,1-4H3;8*1-4,7-8H;2*3H2,1-2H3.
What are the key properties of octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane?
octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane has a molecular weight of 1169.50 g/mol, XLogP of 16.99, 4 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(benzene-1,3-diol);2,3-dimethylpentane;2,4-dimethylpentane;propane is sourced from PubChem (CID 161453979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).