terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)

C28H38O6 — CID 158933619

IUPACterephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
SMILESCC12CCC(CC1=O)C2(C)C.CC12CCC(CC1=O)C2(C)C.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H16O.C8H6O4/c2*1-9(2)7-4-5-10(9,3)8(11)6-7;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*7H,4-6H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeyJJJJVIRQUYHDJI-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.89
Rot. Bonds2

About terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)

terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) (PubChem CID 158933619) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one).

Molecular Properties

Compound Nameterephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
PubChem CID158933619
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Nameterephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
SMILESCC12CCC(CC1=O)C2(C)C.CC12CCC(CC1=O)C2(C)C.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H16O.C8H6O4/c2*1-9(2)7-4-5-10(9,3)8(11)6-7;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*7H,4-6H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeyJJJJVIRQUYHDJI-UHFFFAOYSA-N
XLogP5.89
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid
CID 98550073
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160904354

Frequently Asked Questions

What is the IUPAC name of terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
The IUPAC name of terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) (CID 158933619) is terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one).
What is the SMILES notation for terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
The canonical SMILES for terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) is CC12CCC(CC1=O)C2(C)C.CC12CCC(CC1=O)C2(C)C.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
The InChIKey is JJJJVIRQUYHDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O.C8H6O4/c2*1-9(2)7-4-5-10(9,3)8(11)6-7;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*7H,4-6H2,1-3H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)?
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) has a molecular weight of 470.61 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) is sourced from PubChem (CID 158933619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).