(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid

C20H24O3 — CID 148906960

IUPAC(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
SMILESCc1ccc2cc([C@H](C)C(=O)C[C@H](C(=O)O)C(C)C)ccc2c1
InChIInChI=1S/C20H24O3/c1-12(2)18(20(22)23)11-19(21)14(4)15-7-8-16-9-13(3)5-6-17(16)10-15/h5-10,12,14,18H,11H2,1-4H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyPHWMSMXBNFQDIA-KSSFIOAISA-N
MW312.41 g/mol
LogP4.57
Rot. Bonds6

About (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid

(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid (PubChem CID 148906960) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
PubChem CID148906960
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
SMILESCc1ccc2cc([C@H](C)C(=O)C[C@H](C(=O)O)C(C)C)ccc2c1
InChIInChI=1S/C20H24O3/c1-12(2)18(20(22)23)11-19(21)14(4)15-7-8-16-9-13(3)5-6-17(16)10-15/h5-10,12,14,18H,11H2,1-4H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyPHWMSMXBNFQDIA-KSSFIOAISA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid
CID 116930730
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 134893575
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
3-amino-2,2-dimethyl-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 116937993
2-(2,5-dimethylhexan-3-yl)-6-methylnaphthalene;ethane
CID 143860570
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
carbon monoxide;ethanol;2-ethyl-6-methylnaphthalene;ethyl 2-(6-methylnaphthalen-2-yl)propanoate;2-(6-methylnaphthalen-2-yl)propanoic acid
CID 159779933
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
CID 58492945

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid?
The IUPAC name of (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid (CID 148906960) is (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid.
What is the SMILES notation for (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid?
The canonical SMILES for (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid is Cc1ccc2cc([C@H](C)C(=O)C[C@H](C(=O)O)C(C)C)ccc2c1.
What is the InChIKey of (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid?
The InChIKey is PHWMSMXBNFQDIA-KSSFIOAISA-N. The full InChI is InChI=1S/C20H24O3/c1-12(2)18(20(22)23)11-19(21)14(4)15-7-8-16-9-13(3)5-6-17(16)10-15/h5-10,12,14,18H,11H2,1-4H3,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid?
(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 148906960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).