(2-butanoyloxy-3-methoxyphenyl) butanoate

C15H20O5 — CID 140675737

IUPAC(2-butanoyloxy-3-methoxyphenyl) butanoate
SMILESCCCC(=O)Oc1cccc(OC)c1OC(=O)CCC
InChIInChI=1S/C15H20O5/c1-4-7-13(16)19-12-10-6-9-11(18-3)15(12)20-14(17)8-5-2/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyNFKGHFVYLQPXHE-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.11
Rot. Bonds7

About (2-butanoyloxy-3-methoxyphenyl) butanoate

(2-butanoyloxy-3-methoxyphenyl) butanoate (PubChem CID 140675737) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2-butanoyloxy-3-methoxyphenyl) butanoate.

Molecular Properties

Compound Name(2-butanoyloxy-3-methoxyphenyl) butanoate
PubChem CID140675737
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2-butanoyloxy-3-methoxyphenyl) butanoate
SMILESCCCC(=O)Oc1cccc(OC)c1OC(=O)CCC
InChIInChI=1S/C15H20O5/c1-4-7-13(16)19-12-10-6-9-11(18-3)15(12)20-14(17)8-5-2/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyNFKGHFVYLQPXHE-UHFFFAOYSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
(2-acetyl-6-methoxyphenyl) hexanoate
CID 175201199
(2,6-dihydroxyphenyl) butanoate
CID 91363565
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443

Frequently Asked Questions

What is the IUPAC name of (2-butanoyloxy-3-methoxyphenyl) butanoate?
The IUPAC name of (2-butanoyloxy-3-methoxyphenyl) butanoate (CID 140675737) is (2-butanoyloxy-3-methoxyphenyl) butanoate.
What is the SMILES notation for (2-butanoyloxy-3-methoxyphenyl) butanoate?
The canonical SMILES for (2-butanoyloxy-3-methoxyphenyl) butanoate is CCCC(=O)Oc1cccc(OC)c1OC(=O)CCC.
What is the InChIKey of (2-butanoyloxy-3-methoxyphenyl) butanoate?
The InChIKey is NFKGHFVYLQPXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-7-13(16)19-12-10-6-9-11(18-3)15(12)20-14(17)8-5-2/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of (2-butanoyloxy-3-methoxyphenyl) butanoate?
(2-butanoyloxy-3-methoxyphenyl) butanoate has a molecular weight of 280.32 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxy-3-methoxyphenyl) butanoate is sourced from PubChem (CID 140675737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).