1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate

C20H24O4 — CID 91717333

IUPAC1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
SMILESCCC(CC)OC(=O)CCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H24O4/c1-3-18(4-2)24-20(22)12-11-19(21)23-14-15-9-10-16-7-5-6-8-17(16)13-15/h5-10,13,18H,3-4,11-12,14H2,1-2H3
InChIKeyUQZMAMUVTIUKRL-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.39
Rot. Bonds8

About 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate

1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate (PubChem CID 91717333) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate.

Molecular Properties

Compound Name1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
PubChem CID91717333
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
SMILESCCC(CC)OC(=O)CCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H24O4/c1-3-18(4-2)24-20(22)12-11-19(21)23-14-15-9-10-16-7-5-6-8-17(16)13-15/h5-10,13,18H,3-4,11-12,14H2,1-2H3
InChIKeyUQZMAMUVTIUKRL-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate?
The IUPAC name of 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate (CID 91717333) is 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate.
What is the SMILES notation for 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate?
The canonical SMILES for 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate is CCC(CC)OC(=O)CCC(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate?
The InChIKey is UQZMAMUVTIUKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-18(4-2)24-20(22)12-11-19(21)23-14-15-9-10-16-7-5-6-8-17(16)13-15/h5-10,13,18H,3-4,11-12,14H2,1-2H3.
What are the key properties of 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate?
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate has a molecular weight of 328.41 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate is sourced from PubChem (CID 91717333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).