1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one

C19H26O4 — CID 142735908

IUPAC1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C(O)c2ccccc2C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C19H26O4/c1-17(2,3)15(21)13-14(20)11-9-7-8-10-12(11)19(13,23)16(22)18(4,5)6/h7-10,13-14,20,23H,1-6H3
InChIKeyYUUOJUSZRNIQPP-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.77
Rot. Bonds2

About 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one

1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 142735908) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one
PubChem CID142735908
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C(O)c2ccccc2C1(O)C(=O)C(C)(C)C
InChIInChI=1S/C19H26O4/c1-17(2,3)15(21)13-14(20)11-9-7-8-10-12(11)19(13,23)16(22)18(4,5)6/h7-10,13-14,20,23H,1-6H3
InChIKeyYUUOJUSZRNIQPP-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
CID 15351273
(1S,1aS,7bR)-1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
CID 11898967
(1S,2S)-3-amino-3-methyl-1,2-dihydroindene-1,2-diol;hydrochloride
CID 162316189
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
(1S,2S,3R)-1,2,3-trimethyl-2,3-dihydroinden-1-ol
CID 100995671
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid
CID 124707596
15-N,15-N,16-N,16-N,1,8-hexamethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
CID 71671613
(1S,3S)-1,3-dimethyl-2-phenyl-1,3-dihydroinden-2-ol
CID 10537911
methoxymethyl N-[2-tert-butyl-3-hydroxy-1-(methoxymethoxy)-2,3-dihydroinden-1-yl]carbamate
CID 140636855
(15R,16R)-15-(hydroxymethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ol
CID 101177767
9-(2-methylphenyl)bicyclo[3.3.1]nonan-9-ol
CID 10878971

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one (CID 142735908) is 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1C(O)c2ccccc2C1(O)C(=O)C(C)(C)C.
What is the InChIKey of 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YUUOJUSZRNIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-17(2,3)15(21)13-14(20)11-9-7-8-10-12(11)19(13,23)16(22)18(4,5)6/h7-10,13-14,20,23H,1-6H3.
What are the key properties of 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one?
1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 318.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropanoyl)-1,3-dihydroxy-1,2-dihydroinden-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142735908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).