1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone

C20H26O2 — CID 70596613

IUPAC1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone
SMILESCC(C)C1(C(C)C)C=CC(C(=O)C(O)c2ccccc2)=CC1
InChIInChI=1S/C20H26O2/c1-14(2)20(15(3)4)12-10-17(11-13-20)19(22)18(21)16-8-6-5-7-9-16/h5-12,14-15,18,21H,13H2,1-4H3
InChIKeyFPUIVHKZDVPMBS-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.47
Rot. Bonds5

About 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone

1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 70596613) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID70596613
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone
SMILESCC(C)C1(C(C)C)C=CC(C(=O)C(O)c2ccccc2)=CC1
InChIInChI=1S/C20H26O2/c1-14(2)20(15(3)4)12-10-17(11-13-20)19(22)18(21)16-8-6-5-7-9-16/h5-12,14-15,18,21H,13H2,1-4H3
InChIKeyFPUIVHKZDVPMBS-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 154137421
2-hydroxy-1,2-diphenylethanone
CID 159399559
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
2-[2-(2-hydroxy-2-phenylacetyl)phenyl]acetic acid
CID 69479306
1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 68510430
2-hydroxy-2-phenyl-1-[2-(1-phenylethoxy)phenyl]ethanone
CID 175347432
2-[2-(2-hydroxy-2-phenylacetyl)phenyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
CID 151639484
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone (CID 70596613) is 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone is CC(C)C1(C(C)C)C=CC(C(=O)C(O)c2ccccc2)=CC1.
What is the InChIKey of 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is FPUIVHKZDVPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-14(2)20(15(3)4)12-10-17(11-13-20)19(22)18(21)16-8-6-5-7-9-16/h5-12,14-15,18,21H,13H2,1-4H3.
What are the key properties of 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone?
1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 298.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 70596613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).