(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone

C14H14O4 — CID 19350036

IUPAC(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C14H14O4/c1-18-14(17)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-9,11,15,17H,1H3
InChIKeyKBYUCPXIGOOPMY-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.83
Rot. Bonds3

About (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone

(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone (PubChem CID 19350036) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
PubChem CID19350036
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
SMILESCOC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1
InChIInChI=1S/C14H14O4/c1-18-14(17)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-9,11,15,17H,1H3
InChIKeyKBYUCPXIGOOPMY-UHFFFAOYSA-N
XLogP1.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone (CID 19350036) is (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone is COC1(O)C=CC(C(=O)c2ccccc2)C(O)=C1.
What is the InChIKey of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
The InChIKey is KBYUCPXIGOOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-18-14(17)8-7-11(12(15)9-14)13(16)10-5-3-2-4-6-10/h2-9,11,15,17H,1H3.
What are the key properties of (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone?
(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone has a molecular weight of 246.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 19350036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).