1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one

C12H18O4 — CID 67568393

IUPAC1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)CC1(OCCO)C=CC=CC1(C)O
InChIInChI=1S/C12H18O4/c1-10(14)9-12(16-8-7-13)6-4-3-5-11(12,2)15/h3-6,13,15H,7-9H2,1-2H3
InChIKeyINJBCFHDEFCPKE-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.59
Rot. Bonds5

About 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one

1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one (PubChem CID 67568393) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one
PubChem CID67568393
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one
SMILESCC(=O)CC1(OCCO)C=CC=CC1(C)O
InChIInChI=1S/C12H18O4/c1-10(14)9-12(16-8-7-13)6-4-3-5-11(12,2)15/h3-6,13,15H,7-9H2,1-2H3
InChIKeyINJBCFHDEFCPKE-UHFFFAOYSA-N
XLogP0.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
The IUPAC name of 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one (CID 67568393) is 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one is CC(=O)CC1(OCCO)C=CC=CC1(C)O.
What is the InChIKey of 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
The InChIKey is INJBCFHDEFCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(14)9-12(16-8-7-13)6-4-3-5-11(12,2)15/h3-6,13,15H,7-9H2,1-2H3.
What are the key properties of 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one?
1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one has a molecular weight of 226.27 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-1-(2-hydroxyethoxy)-6-methylcyclohexa-2,4-dien-1-yl]propan-2-one is sourced from PubChem (CID 67568393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).