1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate

C19H28O5 — CID 91718799

IUPAC1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C19H28O5/c1-3-23-18(20)10-7-11-19(21)24-15-13-17(12-14-22-2)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3
InChIKeyVNGWIWCEQXRDCG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.47
Rot. Bonds12

About 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate

1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate (PubChem CID 91718799) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
PubChem CID91718799
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1
InChIInChI=1S/C19H28O5/c1-3-23-18(20)10-7-11-19(21)24-15-13-17(12-14-22-2)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3
InChIKeyVNGWIWCEQXRDCG-UHFFFAOYSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate (CID 91718799) is 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate is CCOC(=O)CCCC(=O)OCCC(CCOC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
The InChIKey is VNGWIWCEQXRDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-3-23-18(20)10-7-11-19(21)24-15-13-17(12-14-22-2)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate?
1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate has a molecular weight of 336.43 g/mol, XLogP of 3.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate is sourced from PubChem (CID 91718799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).