2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione

C22H22O3 — CID 793748

IUPAC2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
SMILESCC(C)(C)C(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22O3/c1-22(2,3)18(23)13-17(14-9-5-4-6-10-14)19-20(24)15-11-7-8-12-16(15)21(19)25/h4-12,17,19H,13H2,1-3H3/t17-/m0/s1
InChIKeyHTHXVNNUTNHMIL-KRWDZBQOSA-N
MW334.42 g/mol
LogP4.47
Rot. Bonds4

About 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione

2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione (PubChem CID 793748) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
PubChem CID793748
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
SMILESCC(C)(C)C(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22O3/c1-22(2,3)18(23)13-17(14-9-5-4-6-10-14)19-20(24)15-11-7-8-12-16(15)21(19)25/h4-12,17,19H,13H2,1-3H3/t17-/m0/s1
InChIKeyHTHXVNNUTNHMIL-KRWDZBQOSA-N
XLogP4.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
2-(3-oxo-1-phenylbutyl)indene-1,3-dione
CID 519483
2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
1-(2,3-dihydro-1-benzofuran-3-yl)-4,4-dimethyl-1-phenylpentan-3-one
CID 10804763
(4R)-4-(9H-fluoren-9-yl)-4-phenylbutan-2-one
CID 7385778
4,4-dimethyl-1-methylsulfanyl-1-phenylpentan-3-one
CID 176697757
2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3454833
10-[(1S)-3-oxo-1-phenylpentyl]-10H-anthracen-9-one
CID 46862210
(5S,6S)-2,2,6,8-tetramethyl-5-phenylnonane-3,7-dione
CID 134905612
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691
2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid
CID 91357729
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione?
The IUPAC name of 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione (CID 793748) is 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione.
What is the SMILES notation for 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione?
The canonical SMILES for 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione is CC(C)(C)C(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione?
The InChIKey is HTHXVNNUTNHMIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22O3/c1-22(2,3)18(23)13-17(14-9-5-4-6-10-14)19-20(24)15-11-7-8-12-16(15)21(19)25/h4-12,17,19H,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione?
2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione has a molecular weight of 334.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione is sourced from PubChem (CID 793748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).