3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C11H14O3 — CID 2755140

IUPAC3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(O)ccc(C(C)C)cc1=O
InChIInChI=1S/C11H14O3/c1-7(2)8-4-5-9(12)11(14-3)10(13)6-8/h4-7,12H,1-3H3
InChIKeyWTPNWORRHYKBAL-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.88
Rot. Bonds2

About 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 2755140) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID2755140
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(O)ccc(C(C)C)cc1=O
InChIInChI=1S/C11H14O3/c1-7(2)8-4-5-9(12)11(14-3)10(13)6-8/h4-7,12H,1-3H3
InChIKeyWTPNWORRHYKBAL-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139
3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one
CID 10690810
2-[bis(2-hydroxy-5-propan-2-ylphenyl)methyl]-4-propan-2-ylphenol
CID 178165672
2,4-di(propan-2-yl)phenol
CID 18048
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
3-hydroxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 11999160
methyl 4-hydroxy-6-propan-2-ylnaphthalene-2-carboxylate
CID 82372367
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
2-[(E)-methoxyiminomethyl]-4-propan-2-ylphenol
CID 137302638
2-ethyl-5-propan-2-ylphenol
CID 45096246
2-tert-butyl-4-propan-2-ylphenol
CID 24240
2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 13275320

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 2755140) is 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1c(O)ccc(C(C)C)cc1=O.
What is the InChIKey of 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is WTPNWORRHYKBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)8-4-5-9(12)11(14-3)10(13)6-8/h4-7,12H,1-3H3.
What are the key properties of 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 2755140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).