(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate

C17H24O5 — CID 140675572

IUPAC(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(OC(C)C)cc1OC(=O)CCC
InChIInChI=1S/C17H24O5/c1-5-7-16(18)21-14-10-9-13(20-12(3)4)11-15(14)22-17(19)8-6-2/h9-12H,5-8H2,1-4H3
InChIKeyDXNLIANFADEXMW-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.88
Rot. Bonds8

About (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate

(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate (PubChem CID 140675572) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate.

Molecular Properties

Compound Name(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
PubChem CID140675572
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(OC(C)C)cc1OC(=O)CCC
InChIInChI=1S/C17H24O5/c1-5-7-16(18)21-14-10-9-13(20-12(3)4)11-15(14)22-17(19)8-6-2/h9-12H,5-8H2,1-4H3
InChIKeyDXNLIANFADEXMW-UHFFFAOYSA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.88
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

[4-(2-oxoethoxy)-2-propan-2-yloxyphenyl] butanoate
CID 91142099
(2-butanoyloxy-4-phenoxyphenyl) butanoate
CID 140675552
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[4-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
[4-ethoxy-2-(2-hydroxyethenoxy)phenyl] butanoate
CID 66917141
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600

Frequently Asked Questions

What is the IUPAC name of (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate?
The IUPAC name of (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate (CID 140675572) is (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate.
What is the SMILES notation for (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate?
The canonical SMILES for (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate is CCCC(=O)Oc1ccc(OC(C)C)cc1OC(=O)CCC.
What is the InChIKey of (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate?
The InChIKey is DXNLIANFADEXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-7-16(18)21-14-10-9-13(20-12(3)4)11-15(14)22-17(19)8-6-2/h9-12H,5-8H2,1-4H3.
What are the key properties of (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate?
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate has a molecular weight of 308.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate is sourced from PubChem (CID 140675572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).