[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate

C16H18O3 — CID 54031748

IUPAC[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
SMILESCC[C@H](C)COC(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C16H18O3/c1-3-11(2)10-19-16(18)14-5-4-13-9-15(17)7-6-12(13)8-14/h4-9,11,17H,3,10H2,1-2H3/t11-/m0/s1
InChIKeyLGBYIBJRPRZMHK-NSHDSACASA-N
MW258.32 g/mol
LogP3.75
Rot. Bonds4

About [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate

[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate (PubChem CID 54031748) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
PubChem CID54031748
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
SMILESCC[C@H](C)COC(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C16H18O3/c1-3-11(2)10-19-16(18)14-5-4-13-9-15(17)7-6-12(13)8-14/h4-9,11,17H,3,10H2,1-2H3/t11-/m0/s1
InChIKeyLGBYIBJRPRZMHK-NSHDSACASA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbutyl naphthalene-2-carboxylate
CID 21339899
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
2-methylbutyl 4-[(4-hydroxyphenyl)diazenyl]benzoate
CID 176756039
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
2-methylbutyl 4-iodobenzoate
CID 71343005
2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate
CID 54391249
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate (CID 54031748) is [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate is CC[C@H](C)COC(=O)c1ccc2cc(O)ccc2c1.
What is the InChIKey of [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate?
The InChIKey is LGBYIBJRPRZMHK-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O3/c1-3-11(2)10-19-16(18)14-5-4-13-9-15(17)7-6-12(13)8-14/h4-9,11,17H,3,10H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate?
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 54031748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).