bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone

C17H22O3 — CID 66776720

IUPACbis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=CC=CC(O)(C(=O)C2(O)C=CC=C(C)C2C)C1C
InChIInChI=1S/C17H22O3/c1-11-7-5-9-16(19,13(11)3)15(18)17(20)10-6-8-12(2)14(17)4/h5-10,13-14,19-20H,1-4H3
InChIKeyLRHPSIAOZILDQN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.32
Rot. Bonds2

About bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone

bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 66776720) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID66776720
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namebis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=CC=CC(O)(C(=O)C2(O)C=CC=C(C)C2C)C1C
InChIInChI=1S/C17H22O3/c1-11-7-5-9-16(19,13(11)3)15(18)17(20)10-6-8-12(2)14(17)4/h5-10,13-14,19-20H,1-4H3
InChIKeyLRHPSIAOZILDQN-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone (CID 66776720) is bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone is CC1=CC=CC(O)(C(=O)C2(O)C=CC=C(C)C2C)C1C.
What is the InChIKey of bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is LRHPSIAOZILDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-7-5-9-16(19,13(11)3)15(18)17(20)10-6-8-12(2)14(17)4/h5-10,13-14,19-20H,1-4H3.
What are the key properties of bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone?
bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 66776720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).