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

C13H14O3 — CID 23506461

IUPACbis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1(O)C=CC=CC1)C1(O)C=CC=CC1
InChIInChI=1S/C13H14O3/c14-11(12(15)7-3-1-4-8-12)13(16)9-5-2-6-10-13/h1-7,9,15-16H,8,10H2
InChIKeyCQAIBOSCGCTHPV-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.05
Rot. Bonds2

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

bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone (PubChem CID 23506461) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone
PubChem CID23506461
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namebis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1(O)C=CC=CC1)C1(O)C=CC=CC1
InChIInChI=1S/C13H14O3/c14-11(12(15)7-3-1-4-8-12)13(16)9-5-2-6-10-13/h1-7,9,15-16H,8,10H2
InChIKeyCQAIBOSCGCTHPV-UHFFFAOYSA-N
XLogP1.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone (CID 23506461) is bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone is O=C(C1(O)C=CC=CC1)C1(O)C=CC=CC1.
What is the InChIKey of bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is CQAIBOSCGCTHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-11(12(15)7-3-1-4-8-12)13(16)9-5-2-6-10-13/h1-7,9,15-16H,8,10H2.
What are the key properties of bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone?
bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 218.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxycyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 23506461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).