3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one

C8H8O3 — CID 2755139

IUPAC3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(O)ccccc1=O
InChIInChI=1S/C8H8O3/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5,9H,1H3
InChIKeyBIDFQZFXUARDQG-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.76
Rot. Bonds1

About 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one

3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 2755139) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID2755139
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(O)ccccc1=O
InChIInChI=1S/C8H8O3/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5,9H,1H3
InChIKeyBIDFQZFXUARDQG-UHFFFAOYSA-N
XLogP0.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methoxy-2,4,6-cycloheptatrien-1-one
CID 16546
3-Methoxytropolone
CID 47625
2,4,6-Cycloheptatrien-1-one, 3,4-dimethoxy-2-hydroxy-
CID 50539
2-Hydroxy-3-methoxycyclohepta-2,4,6-trien-1-one
CID 439776
2-Hydroxy-5-methoxy-2,4,6-cycloheptatrien-1-one
CID 13610399
Trimethyl(4-methoxy-5-oxo-1,3,6-cycloheptatrien-1-yl)tin
CID 15312848
2-Methoxy-6-trimethylstannylcyclohepta-2,4,6-trien-1-one
CID 15312843
(2-Methoxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)oxidanium
CID 134848150
5-Ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 85623323
4-Ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 101076460
2-Hydroxy-4-isopropoxycyclohepta-2,4,6-trien-1-one
CID 153898424
2-Hydroxy-5-isopropoxycyclohepta-2,4,6-trien-1-one
CID 156279060

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one (CID 2755139) is 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one is COc1c(O)ccccc1=O.
What is the InChIKey of 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is BIDFQZFXUARDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5,9H,1H3.
What are the key properties of 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one?
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 152.15 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 2755139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).