methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate

C16H16O2 — CID 164682787

IUPACmethyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate
SMILESCOC(=O)[C@@H](C)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C16H16O2/c1-12(16(17)18-2)7-8-13-9-10-14-5-3-4-6-15(14)11-13/h3-12H,1-2H3/b8-7+/t12-/m0/s1
InChIKeyUHCUWMGQIGRVAH-GUOLPTJISA-N
MW240.30 g/mol
LogP3.66
Rot. Bonds3

About methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate

methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate (PubChem CID 164682787) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate
PubChem CID164682787
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Namemethyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate
SMILESCOC(=O)[C@@H](C)/C=C/c1ccc2ccccc2c1
InChIInChI=1S/C16H16O2/c1-12(16(17)18-2)7-8-13-9-10-14-5-3-4-6-15(14)11-13/h3-12H,1-2H3/b8-7+/t12-/m0/s1
InChIKeyUHCUWMGQIGRVAH-GUOLPTJISA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate?
The IUPAC name of methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate (CID 164682787) is methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate?
The canonical SMILES for methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate is COC(=O)[C@@H](C)/C=C/c1ccc2ccccc2c1.
What is the InChIKey of methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate?
The InChIKey is UHCUWMGQIGRVAH-GUOLPTJISA-N. The full InChI is InChI=1S/C16H16O2/c1-12(16(17)18-2)7-8-13-9-10-14-5-3-4-6-15(14)11-13/h3-12H,1-2H3/b8-7+/t12-/m0/s1.
What are the key properties of methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate?
methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate has a molecular weight of 240.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate is sourced from PubChem (CID 164682787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).