2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate

C29H46O5 — CID 54391249

IUPAC2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate
SMILESCCC(C)CO.CCC(C)COC(=O)c1ccc2ccccc2c1.CCCOC(=O)C(C)CC
InChIInChI=1S/C16H18O2.C8H16O2.C5H12O/c1-3-12(2)11-18-16(17)15-9-8-13-6-4-5-7-14(13)10-15;1-4-6-10-8(9)7(3)5-2;1-3-5(2)4-6/h4-10,12H,3,11H2,1-2H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyVGUFMNRFKAUAPJ-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.05
Rot. Bonds10

About 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate

2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate (PubChem CID 54391249) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate.

Molecular Properties

Compound Name2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate
PubChem CID54391249
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate
SMILESCCC(C)CO.CCC(C)COC(=O)c1ccc2ccccc2c1.CCCOC(=O)C(C)CC
InChIInChI=1S/C16H18O2.C8H16O2.C5H12O/c1-3-12(2)11-18-16(17)15-9-8-13-6-4-5-7-14(13)10-15;1-4-6-10-8(9)7(3)5-2;1-3-5(2)4-6/h4-10,12H,3,11H2,1-2H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyVGUFMNRFKAUAPJ-UHFFFAOYSA-N
XLogP7.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate?
The IUPAC name of 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate (CID 54391249) is 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate.
What is the SMILES notation for 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate?
The canonical SMILES for 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate is CCC(C)CO.CCC(C)COC(=O)c1ccc2ccccc2c1.CCCOC(=O)C(C)CC.
What is the InChIKey of 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate?
The InChIKey is VGUFMNRFKAUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C8H16O2.C5H12O/c1-3-12(2)11-18-16(17)15-9-8-13-6-4-5-7-14(13)10-15;1-4-6-10-8(9)7(3)5-2;1-3-5(2)4-6/h4-10,12H,3,11H2,1-2H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3.
What are the key properties of 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate?
2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate has a molecular weight of 474.68 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-1-ol;2-methylbutyl naphthalene-2-carboxylate;propyl 2-methylbutanoate is sourced from PubChem (CID 54391249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).