2-methylbutyl naphthalene-2-carboxylate

C16H18O2 — CID 21339899

IUPAC2-methylbutyl naphthalene-2-carboxylate
SMILESCCC(C)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H18O2/c1-3-12(2)11-18-16(17)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,3,11H2,1-2H3
InChIKeyXPNYTWWXMULVSI-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.04
Rot. Bonds4

About 2-methylbutyl naphthalene-2-carboxylate

2-methylbutyl naphthalene-2-carboxylate (PubChem CID 21339899) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methylbutyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-methylbutyl naphthalene-2-carboxylate
PubChem CID21339899
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-methylbutyl naphthalene-2-carboxylate
SMILESCCC(C)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H18O2/c1-3-12(2)11-18-16(17)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,3,11H2,1-2H3
InChIKeyXPNYTWWXMULVSI-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate
CID 54391249
2-propylpentyl naphthalene-2-carboxylate
CID 146351385
2-[2-(2-methylbutanoyloxy)ethoxy]ethyl naphthalene-2-carboxylate
CID 23531659
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
2-methylbutyl 4-iodobenzoate
CID 71343005
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
propanoyl naphthalene-2-carboxylate
CID 118192395
diethyl-[(2S)-1-naphthalen-2-yl-1-oxopropan-2-yl]azanium
CID 6942690
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
(2R)-2-amino-1-naphthalen-2-ylpropan-1-one
CID 67852700

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl naphthalene-2-carboxylate?
The IUPAC name of 2-methylbutyl naphthalene-2-carboxylate (CID 21339899) is 2-methylbutyl naphthalene-2-carboxylate.
What is the SMILES notation for 2-methylbutyl naphthalene-2-carboxylate?
The canonical SMILES for 2-methylbutyl naphthalene-2-carboxylate is CCC(C)COC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-methylbutyl naphthalene-2-carboxylate?
The InChIKey is XPNYTWWXMULVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-12(2)11-18-16(17)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 2-methylbutyl naphthalene-2-carboxylate?
2-methylbutyl naphthalene-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl naphthalene-2-carboxylate is sourced from PubChem (CID 21339899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).