1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one

C13H18O2 — CID 151887334

IUPAC1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCC=CC1(CC(C)=O)C=CC=CC1(C)O
InChIInChI=1S/C13H18O2/c1-4-7-13(10-11(2)14)9-6-5-8-12(13,3)15/h4-9,15H,10H2,1-3H3
InChIKeySPZLZGYOBVCGAM-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.40
Rot. Bonds3

About 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one

1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one (PubChem CID 151887334) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one
PubChem CID151887334
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCC=CC1(CC(C)=O)C=CC=CC1(C)O
InChIInChI=1S/C13H18O2/c1-4-7-13(10-11(2)14)9-6-5-8-12(13,3)15/h4-9,15H,10H2,1-3H3
InChIKeySPZLZGYOBVCGAM-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one?
The IUPAC name of 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one (CID 151887334) is 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one is CC=CC1(CC(C)=O)C=CC=CC1(C)O.
What is the InChIKey of 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one?
The InChIKey is SPZLZGYOBVCGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-7-13(10-11(2)14)9-6-5-8-12(13,3)15/h4-9,15H,10H2,1-3H3.
What are the key properties of 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one?
1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-6-methyl-1-prop-1-enylcyclohexa-2,4-dien-1-yl)propan-2-one is sourced from PubChem (CID 151887334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).