4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione

C15H18O2 — CID 90784140

IUPAC4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
SMILESCC(C)CC1(C)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C15H18O2/c1-10(2)9-15(3)12-7-5-4-6-11(12)13(16)8-14(15)17/h4-7,10H,8-9H2,1-3H3
InChIKeySHXJQZCXUDCVNC-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.15
Rot. Bonds2

About 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione

4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione (PubChem CID 90784140) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione.

Molecular Properties

Compound Name4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
PubChem CID90784140
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
SMILESCC(C)CC1(C)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C15H18O2/c1-10(2)9-15(3)12-7-5-4-6-11(12)13(16)8-14(15)17/h4-7,10H,8-9H2,1-3H3
InChIKeySHXJQZCXUDCVNC-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
CID 91281159
(4Z,9Z,14Z,19Z)-2,7,12,17-tetramethyl-2,7,12,17-tetrakis(2-methylpropyl)cycloicosa-4,9,14,19-tetraene-1,3,6,8,11,13,16,18-octone
CID 45053187
1,9b-dimethyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 21398427
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
2-fluoro-2-(2-methylpropyl)-3H-inden-1-one
CID 59717541
1-methyl-1-propan-2-yl-3,4-dihydronaphthalen-2-one
CID 170601933
6,12-diethyl-6,12-dimethylindeno[1,2-b]fluorene
CID 144770955
3-fluoro-3-methyl-2H-inden-1-one
CID 122380797
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472
(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
CID 68871004
9-methyl-9-[[4-[(9-methylfluoren-9-yl)methyl]phenyl]methyl]fluorene
CID 86051025
9-methyl-9-propylfluorene
CID 13283188

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione?
The IUPAC name of 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione (CID 90784140) is 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione.
What is the SMILES notation for 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione?
The canonical SMILES for 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione is CC(C)CC1(C)C(=O)CC(=O)c2ccccc21.
What is the InChIKey of 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione?
The InChIKey is SHXJQZCXUDCVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-10(2)9-15(3)12-7-5-4-6-11(12)13(16)8-14(15)17/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione?
4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione is sourced from PubChem (CID 90784140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).