1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone

C18H22O5 — CID 150131850

IUPAC1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone
SMILESCCCOC1(Oc2cccc(O)c2C(C)=O)C=CC=C(C)C1O
InChIInChI=1S/C18H22O5/c1-4-11-22-18(10-6-7-12(2)17(18)21)23-15-9-5-8-14(20)16(15)13(3)19/h5-10,17,20-21H,4,11H2,1-3H3
InChIKeyFBKQFDNWNPMGLH-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.97
Rot. Bonds6

About 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone

1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone (PubChem CID 150131850) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone
PubChem CID150131850
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone
SMILESCCCOC1(Oc2cccc(O)c2C(C)=O)C=CC=C(C)C1O
InChIInChI=1S/C18H22O5/c1-4-11-22-18(10-6-7-12(2)17(18)21)23-15-9-5-8-14(20)16(15)13(3)19/h5-10,17,20-21H,4,11H2,1-3H3
InChIKeyFBKQFDNWNPMGLH-UHFFFAOYSA-N
XLogP2.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone (CID 150131850) is 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone is CCCOC1(Oc2cccc(O)c2C(C)=O)C=CC=C(C)C1O.
What is the InChIKey of 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone?
The InChIKey is FBKQFDNWNPMGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-11-22-18(10-6-7-12(2)17(18)21)23-15-9-5-8-14(20)16(15)13(3)19/h5-10,17,20-21H,4,11H2,1-3H3.
What are the key properties of 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone?
1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone has a molecular weight of 318.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-6-(6-hydroxy-5-methyl-1-propoxycyclohexa-2,4-dien-1-yl)oxyphenyl]ethanone is sourced from PubChem (CID 150131850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).