3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate

C9H9O4- — CID 86583387

IUPAC3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate
SMILESO=C([O-])C(=O)CC1=CC[C@@H](O)C=C1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1/t7-/m0/s1
InChIKeyHDHFXEPVMQZSFA-ZETCQYMHSA-M
MW181.17 g/mol
LogP-1.06
Rot. Bonds3

About 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate

3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate (PubChem CID 86583387) has the molecular formula C9H9O4- and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate.

Molecular Properties

Compound Name3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate
PubChem CID86583387
Molecular FormulaC9H9O4-
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate
SMILESO=C([O-])C(=O)CC1=CC[C@@H](O)C=C1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1/t7-/m0/s1
InChIKeyHDHFXEPVMQZSFA-ZETCQYMHSA-M
XLogP-1.06
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate?
The IUPAC name of 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate (CID 86583387) is 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate.
What is the SMILES notation for 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate?
The canonical SMILES for 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate is O=C([O-])C(=O)CC1=CC[C@@H](O)C=C1.
What is the InChIKey of 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate?
The InChIKey is HDHFXEPVMQZSFA-ZETCQYMHSA-M. The full InChI is InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1/t7-/m0/s1.
What are the key properties of 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate?
3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate has a molecular weight of 181.17 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate is sourced from PubChem (CID 86583387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).