1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one

C10H12O3 — CID 154520163

IUPAC1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1(O)C=CC(O)=CC1
InChIInChI=1S/C10H12O3/c1-7(2)9(12)10(13)5-3-8(11)4-6-10/h3-5,11,13H,1,6H2,2H3
InChIKeyDKYPUCHFWOWHMP-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.26
Rot. Bonds2

About 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one

1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one (PubChem CID 154520163) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one
PubChem CID154520163
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1(O)C=CC(O)=CC1
InChIInChI=1S/C10H12O3/c1-7(2)9(12)10(13)5-3-8(11)4-6-10/h3-5,11,13H,1,6H2,2H3
InChIKeyDKYPUCHFWOWHMP-UHFFFAOYSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one (CID 154520163) is 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1(O)C=CC(O)=CC1.
What is the InChIKey of 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is DKYPUCHFWOWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)9(12)10(13)5-3-8(11)4-6-10/h3-5,11,13H,1,6H2,2H3.
What are the key properties of 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one?
1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 180.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 154520163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).