6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one

C9H10O3 — CID 70396717

IUPAC6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C=CC1(O)C1CC1
InChIInChI=1S/C9H10O3/c10-7-3-4-9(12,6-1-2-6)8(11)5-7/h3-6,10,12H,1-2H2
InChIKeyJEMWWXZJNVNCMM-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.71
Rot. Bonds1

About 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one

6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one (PubChem CID 70396717) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one
PubChem CID70396717
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C=CC1(O)C1CC1
InChIInChI=1S/C9H10O3/c10-7-3-4-9(12,6-1-2-6)8(11)5-7/h3-6,10,12H,1-2H2
InChIKeyJEMWWXZJNVNCMM-UHFFFAOYSA-N
XLogP0.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one (CID 70396717) is 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one is O=C1C=C(O)C=CC1(O)C1CC1.
What is the InChIKey of 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one?
The InChIKey is JEMWWXZJNVNCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-3-4-9(12,6-1-2-6)8(11)5-7/h3-6,10,12H,1-2H2.
What are the key properties of 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one?
6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3,6-dihydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70396717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).