6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one

C9H10O3 — CID 101076460

IUPAC6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCOc1cccc(O)c(=O)c1
InChIInChI=1S/C9H10O3/c1-2-12-7-4-3-5-8(10)9(11)6-7/h3-6H,2H2,1H3,(H,10,11)
InChIKeyBCGKGZYINUZSIF-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.15
Rot. Bonds2

About 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one

6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 101076460) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID101076460
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCOc1cccc(O)c(=O)c1
InChIInChI=1S/C9H10O3/c1-2-12-7-4-3-5-8(10)9(11)6-7/h3-6H,2H2,1H3,(H,10,11)
InChIKeyBCGKGZYINUZSIF-UHFFFAOYSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;1-ethoxy-3-methylbenzene;methanol
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2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 3253093
N-(3-ethoxyphenyl)formamide
CID 57236062
methyl 3-ethoxybenzoate
CID 3267781
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
3-ethoxy-N,N-bis(3-ethoxyphenyl)aniline
CID 70603517

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 101076460) is 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one is CCOc1cccc(O)c(=O)c1.
What is the InChIKey of 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is BCGKGZYINUZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-12-7-4-3-5-8(10)9(11)6-7/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one?
6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 166.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101076460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).