bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone

C13H14O5 — CID 141380895

IUPACbis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1(O)C=CC(O)=CC1)C1(O)C=CC(O)=CC1
InChIInChI=1S/C13H14O5/c14-9-1-5-12(17,6-2-9)11(16)13(18)7-3-10(15)4-8-13/h1-5,7,14-15,17-18H,6,8H2
InChIKeySQBSRWJVBVTJDF-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.82
Rot. Bonds2

About bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone

bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone (PubChem CID 141380895) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
PubChem CID141380895
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namebis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1(O)C=CC(O)=CC1)C1(O)C=CC(O)=CC1
InChIInChI=1S/C13H14O5/c14-9-1-5-12(17,6-2-9)11(16)13(18)7-3-10(15)4-8-13/h1-5,7,14-15,17-18H,6,8H2
InChIKeySQBSRWJVBVTJDF-UHFFFAOYSA-N
XLogP0.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 129805303
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Bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone
CID 23506461
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CID 67678187
1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]butan-1-one
CID 67682803
Bis(4-dodecyl-1-hydroxycyclohexa-2,4-dien-1-yl)methanone
CID 69622123
1-(1-Hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione
CID 70588986
1-(1-Hydroxycyclohexa-2,4-dien-1-yl)butan-1-one
CID 77335775
1-(1,3,5-Trihydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 89851939
(2R)-2-ethyl-2-hydroxycyclohex-3-en-1-one
CID 135139699
1-(1-Hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 137357829

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone (CID 141380895) is bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone is O=C(C1(O)C=CC(O)=CC1)C1(O)C=CC(O)=CC1.
What is the InChIKey of bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is SQBSRWJVBVTJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-9-1-5-12(17,6-2-9)11(16)13(18)7-3-10(15)4-8-13/h1-5,7,14-15,17-18H,6,8H2.
What are the key properties of bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone?
bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 250.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 141380895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).