bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone

C15H18O3 — CID 175474190

IUPACbis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=CCC(O)(C(=O)C2(O)C=CC(C)=CC2)C=C1
InChIInChI=1S/C15H18O3/c1-11-3-7-14(17,8-4-11)13(16)15(18)9-5-12(2)6-10-15/h3-7,9,17-18H,8,10H2,1-2H3
InChIKeyKJKWCCFKIIJHJH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.83
Rot. Bonds2

About bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone

bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 175474190) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID175474190
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namebis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone
SMILESCC1=CCC(O)(C(=O)C2(O)C=CC(C)=CC2)C=C1
InChIInChI=1S/C15H18O3/c1-11-3-7-14(17,8-4-11)13(16)15(18)9-5-12(2)6-10-15/h3-7,9,17-18H,8,10H2,1-2H3
InChIKeyKJKWCCFKIIJHJH-UHFFFAOYSA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone (CID 175474190) is bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone is CC1=CCC(O)(C(=O)C2(O)C=CC(C)=CC2)C=C1.
What is the InChIKey of bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is KJKWCCFKIIJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11-3-7-14(17,8-4-11)13(16)15(18)9-5-12(2)6-10-15/h3-7,9,17-18H,8,10H2,1-2H3.
What are the key properties of bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone?
bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-4-methylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 175474190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).