1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)

C35H62O7 — CID 162014527

IUPAC1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)
SMILESCC1C(=O)CC(O)C1C.CC1C(=O)CC(O)C1C.CC1C(O)CC(O)C1C.CC1C=CC(=O)C1C.CC1CCCC1C
InChIInChI=1S/C7H14O2.2C7H12O2.C7H10O.C7H14/c3*1-4-5(2)7(9)3-6(4)8;1-5-3-4-7(8)6(5)2;1-6-4-3-5-7(6)2/h4-9H,3H2,1-2H3;2*4-6,8H,3H2,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyYTXPDIDNIWSKKO-UHFFFAOYSA-N
MW594.87 g/mol
LogP5.41
Rot. Bonds

About 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)

1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one) (PubChem CID 162014527) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one).

Molecular Properties

Compound Name1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)
PubChem CID162014527
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)
SMILESCC1C(=O)CC(O)C1C.CC1C(=O)CC(O)C1C.CC1C(O)CC(O)C1C.CC1C=CC(=O)C1C.CC1CCCC1C
InChIInChI=1S/C7H14O2.2C7H12O2.C7H10O.C7H14/c3*1-4-5(2)7(9)3-6(4)8;1-5-3-4-7(8)6(5)2;1-6-4-3-5-7(6)2/h4-9H,3H2,1-2H3;2*4-6,8H,3H2,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyYTXPDIDNIWSKKO-UHFFFAOYSA-N
XLogP5.41
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)?
The IUPAC name of 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one) (CID 162014527) is 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one).
What is the SMILES notation for 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)?
The canonical SMILES for 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one) is CC1C(=O)CC(O)C1C.CC1C(=O)CC(O)C1C.CC1C(O)CC(O)C1C.CC1C=CC(=O)C1C.CC1CCCC1C.
What is the InChIKey of 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)?
The InChIKey is YTXPDIDNIWSKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2C7H12O2.C7H10O.C7H14/c3*1-4-5(2)7(9)3-6(4)8;1-5-3-4-7(8)6(5)2;1-6-4-3-5-7(6)2/h4-9H,3H2,1-2H3;2*4-6,8H,3H2,1-2H3;3-6H,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)?
1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one) has a molecular weight of 594.87 g/mol, XLogP of 5.41, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one) is sourced from PubChem (CID 162014527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).