(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione

C16H20O2 — CID 91281159

IUPAC(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
SMILESCC(C)CC[C@@]1(C)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C16H20O2/c1-11(2)8-9-16(3)13-7-5-4-6-12(13)14(17)10-15(16)18/h4-7,11H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyQNPFZSQCTARIEI-MRXNPFEDSA-N
MW244.33 g/mol
LogP3.54
Rot. Bonds3

About (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione

(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (PubChem CID 91281159) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.

Molecular Properties

Compound Name(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
PubChem CID91281159
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
SMILESCC(C)CC[C@@]1(C)C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C16H20O2/c1-11(2)8-9-16(3)13-7-5-4-6-12(13)14(17)10-15(16)18/h4-7,11H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyQNPFZSQCTARIEI-MRXNPFEDSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.54
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

4-methyl-4-(2-methylpropyl)naphthalene-1,3-dione
CID 90784140
(4S)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalene-2-carboxylic acid
CID 68871004
(3R)-3-cyclopropyl-2-methoxy-3-(3-methylbutyl)isoindol-1-one
CID 162415191
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate
CID 68870357
9-methyl-9-propylfluorene
CID 13283188
(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
CID 69270321
1-bromo-9,9-bis(3-methylbutyl)fluorene
CID 69230197
N-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 142645113
1,9b-dimethyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 21398427
2,3-dimethyl-2-[2-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one
CID 54778385
3-fluoro-3-methyl-2H-inden-1-one
CID 122380797

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The IUPAC name of (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (CID 91281159) is (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.
What is the SMILES notation for (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The canonical SMILES for (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione is CC(C)CC[C@@]1(C)C(=O)CC(=O)c2ccccc21.
What is the InChIKey of (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The InChIKey is QNPFZSQCTARIEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O2/c1-11(2)8-9-16(3)13-7-5-4-6-12(13)14(17)10-15(16)18/h4-7,11H,8-10H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
(4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione has a molecular weight of 244.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione is sourced from PubChem (CID 91281159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).