3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one

C19H20O4 — CID 830732

IUPAC3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccc1
InChIInChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17,20,22H,4-5,8-11H2
InChIKeyXRCUTPBEPQBWPH-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.90
Rot. Bonds3

About 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one (PubChem CID 830732) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
PubChem CID830732
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccc1
InChIInChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17,20,22H,4-5,8-11H2
InChIKeyXRCUTPBEPQBWPH-UHFFFAOYSA-N
XLogP3.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one (CID 830732) is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one?
The InChIKey is XRCUTPBEPQBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17,20,22H,4-5,8-11H2.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one has a molecular weight of 312.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 830732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).