3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate

C20H22O2 — CID 21412618

IUPAC3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate
SMILESC#Cc1ccc2cc(C(C)C(=O)OCCC(C)C)ccc2c1
InChIInChI=1S/C20H22O2/c1-5-16-6-7-19-13-17(8-9-18(19)12-16)15(4)20(21)22-11-10-14(2)3/h1,6-9,12-15H,10-11H2,2-4H3
InChIKeyLBSDNACSFYJJBW-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.51
Rot. Bonds5

About 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate

3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate (PubChem CID 21412618) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate
PubChem CID21412618
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate
SMILESC#Cc1ccc2cc(C(C)C(=O)OCCC(C)C)ccc2c1
InChIInChI=1S/C20H22O2/c1-5-16-6-7-19-13-17(8-9-18(19)12-16)15(4)20(21)22-11-10-14(2)3/h1,6-9,12-15H,10-11H2,2-4H3
InChIKeyLBSDNACSFYJJBW-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate?
The IUPAC name of 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate (CID 21412618) is 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate.
What is the SMILES notation for 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate?
The canonical SMILES for 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate is C#Cc1ccc2cc(C(C)C(=O)OCCC(C)C)ccc2c1.
What is the InChIKey of 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate?
The InChIKey is LBSDNACSFYJJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-5-16-6-7-19-13-17(8-9-18(19)12-16)15(4)20(21)22-11-10-14(2)3/h1,6-9,12-15H,10-11H2,2-4H3.
What are the key properties of 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate?
3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate has a molecular weight of 294.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(6-ethynylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 21412618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).