4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one

C9H10O4 — CID 102180307

IUPAC4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(O)c(OCCO)c1
InChIInChI=1S/C9H10O4/c10-4-5-13-9-6-7(11)2-1-3-8(9)12/h1-3,6,10,12H,4-5H2
InChIKeyQSLFAUHGLGBUGK-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.12
Rot. Bonds3

About 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one

4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one (PubChem CID 102180307) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
PubChem CID102180307
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(O)c(OCCO)c1
InChIInChI=1S/C9H10O4/c10-4-5-13-9-6-7(11)2-1-3-8(9)12/h1-3,6,10,12H,4-5H2
InChIKeyQSLFAUHGLGBUGK-UHFFFAOYSA-N
XLogP0.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
CID 102180308
2-(Hydroxymethyl)-5-prop-2-enoxypyran-4-one
CID 20579589
3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one
CID 87986281
[2-(Hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium
CID 134859185
3-hydroxy-6-(hydroxymethyl)-2-(propen-1-yl)-4H-pyran-4-one
CID 86596804
3-hydroxy-6-(hydroxymethyl)-2-[(Z)-prop-1-enyl]pyran-4-one
CID 87986803
ethane;5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-(hydroxymethyl)pyran-4-one
CID 144130003
3-Butoxy-4-hydroxycyclohepta-2,4,6-trien-1-one
CID 170534241
(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one
CID 143982477
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-(hydroxymethyl)pyran-4-one
CID 144130004
3,4,5-Trihydroxy-2-(2-hydroxyethoxy)benzo[7]annulen-6-one
CID 144173641

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one (CID 102180307) is 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one is O=c1cccc(O)c(OCCO)c1.
What is the InChIKey of 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
The InChIKey is QSLFAUHGLGBUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-4-5-13-9-6-7(11)2-1-3-8(9)12/h1-3,6,10,12H,4-5H2.
What are the key properties of 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one has a molecular weight of 182.18 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102180307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).