3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid

C17H20O2 — CID 116930730

IUPAC3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid
SMILESCc1ccc2cc(CC(C(=O)O)C(C)C)ccc2c1
InChIInChI=1S/C17H20O2/c1-11(2)16(17(18)19)10-13-5-7-14-8-12(3)4-6-15(14)9-13/h4-9,11,16H,10H2,1-3H3,(H,18,19)
InChIKeyYTISHMVBPBAGTG-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.05
Rot. Bonds4

About 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid

3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid (PubChem CID 116930730) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid
PubChem CID116930730
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid
SMILESCc1ccc2cc(CC(C(=O)O)C(C)C)ccc2c1
InChIInChI=1S/C17H20O2/c1-11(2)16(17(18)19)10-13-5-7-14-8-12(3)4-6-15(14)9-13/h4-9,11,16H,10H2,1-3H3,(H,18,19)
InChIKeyYTISHMVBPBAGTG-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
CID 148906960
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
2-(furan-3-ylmethyl)-3-methylbutanoic acid
CID 83173003
2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471
N-methyl-N-[(6-methylnaphthalen-2-yl)methyl]-2-oxoacetamide
CID 115166473
1-[(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928817

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid (CID 116930730) is 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid is Cc1ccc2cc(CC(C(=O)O)C(C)C)ccc2c1.
What is the InChIKey of 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid?
The InChIKey is YTISHMVBPBAGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-11(2)16(17(18)19)10-13-5-7-14-8-12(3)4-6-15(14)9-13/h4-9,11,16H,10H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid?
3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid is sourced from PubChem (CID 116930730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).