1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone

C16H18O4 — CID 68510430

IUPAC1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
SMILESCOC1(OC)C=CC=C(C(=O)C(O)c2ccccc2)C1
InChIInChI=1S/C16H18O4/c1-19-16(20-2)10-6-9-13(11-16)15(18)14(17)12-7-4-3-5-8-12/h3-10,14,17H,11H2,1-2H3
InChIKeyOSFKMRPHQPOCFU-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.16
Rot. Bonds5

About 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone

1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone (PubChem CID 68510430) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
PubChem CID68510430
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
SMILESCOC1(OC)C=CC=C(C(=O)C(O)c2ccccc2)C1
InChIInChI=1S/C16H18O4/c1-19-16(20-2)10-6-9-13(11-16)15(18)14(17)12-7-4-3-5-8-12/h3-10,14,17H,11H2,1-2H3
InChIKeyOSFKMRPHQPOCFU-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 154137421
5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide
CID 67946506
1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone
CID 70596613
2-hydroxy-1,2-diphenylethanone
CID 159399559
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276
methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
CID 154225962
1-(2,4-difluoro-3-methoxyphenyl)-2-hydroxy-2-phenylethanone
CID 174661616
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone (CID 68510430) is 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone is COC1(OC)C=CC=C(C(=O)C(O)c2ccccc2)C1.
What is the InChIKey of 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone?
The InChIKey is OSFKMRPHQPOCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-19-16(20-2)10-6-9-13(11-16)15(18)14(17)12-7-4-3-5-8-12/h3-10,14,17H,11H2,1-2H3.
What are the key properties of 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone?
1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone has a molecular weight of 274.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 68510430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).