2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one

C35H48O3 — CID 160668377

IUPAC2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one
SMILESCC(C)Cc1ccc(C(C)C(=O)C(C)(C)C)cc1.COc1ccc2cc([C@H](C)C(=O)C(C)(C)C)ccc2c1
InChIInChI=1S/C18H22O2.C17H26O/c1-12(17(19)18(2,3)4)13-6-7-15-11-16(20-5)9-8-14(15)10-13;1-12(2)11-14-7-9-15(10-8-14)13(3)16(18)17(4,5)6/h6-12H,1-5H3;7-10,12-13H,11H2,1-6H3/t12-;/m0./s1
InChIKeyRMPMWLQNTFFQTQ-YDALLXLXSA-N
MW516.77 g/mol
LogP9.17
Rot. Bonds7

About 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one

2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one (PubChem CID 160668377) has the molecular formula C35H48O3 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one
PubChem CID160668377
Molecular FormulaC35H48O3
Molecular Weight516.77 g/mol
Exact Mass516.36
IUPAC Name2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one
SMILESCC(C)Cc1ccc(C(C)C(=O)C(C)(C)C)cc1.COc1ccc2cc([C@H](C)C(=O)C(C)(C)C)ccc2c1
InChIInChI=1S/C18H22O2.C17H26O/c1-12(17(19)18(2,3)4)13-6-7-15-11-16(20-5)9-8-14(15)10-13;1-12(2)11-14-7-9-15(10-8-14)13(3)16(18)17(4,5)6/h6-12H,1-5H3;7-10,12-13H,11H2,1-6H3/t12-;/m0./s1
InChIKeyRMPMWLQNTFFQTQ-YDALLXLXSA-N
XLogP9.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
(2R)-N-(3,5-dimethoxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 102377979
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(2-methylbutan-2-yl)propanamide
CID 54790218
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
1,1-diethoxyethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 141165174
(2R)-N-[(4-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 793131
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one?
The IUPAC name of 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one (CID 160668377) is 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one.
What is the SMILES notation for 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one?
The canonical SMILES for 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one is CC(C)Cc1ccc(C(C)C(=O)C(C)(C)C)cc1.COc1ccc2cc([C@H](C)C(=O)C(C)(C)C)ccc2c1.
What is the InChIKey of 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one?
The InChIKey is RMPMWLQNTFFQTQ-YDALLXLXSA-N. The full InChI is InChI=1S/C18H22O2.C17H26O/c1-12(17(19)18(2,3)4)13-6-7-15-11-16(20-5)9-8-14(15)10-13;1-12(2)11-14-7-9-15(10-8-14)13(3)16(18)17(4,5)6/h6-12H,1-5H3;7-10,12-13H,11H2,1-6H3/t12-;/m0./s1.
What are the key properties of 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one?
2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one has a molecular weight of 516.77 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(2-methylpropyl)phenyl]pentan-3-one;(4S)-4-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentan-3-one is sourced from PubChem (CID 160668377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).