4-heptan-2-yloxy-2-benzofuran-1,3-dione

C15H18O4 — CID 139672171

IUPAC4-heptan-2-yloxy-2-benzofuran-1,3-dione
SMILESCCCCCC(C)Oc1cccc2c1C(=O)OC2=O
InChIInChI=1S/C15H18O4/c1-3-4-5-7-10(2)18-12-9-6-8-11-13(12)15(17)19-14(11)16/h6,8-10H,3-5,7H2,1-2H3
InChIKeyAAMSTSCZULDJGK-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.34
Rot. Bonds6

About 4-heptan-2-yloxy-2-benzofuran-1,3-dione

4-heptan-2-yloxy-2-benzofuran-1,3-dione (PubChem CID 139672171) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-heptan-2-yloxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-heptan-2-yloxy-2-benzofuran-1,3-dione
PubChem CID139672171
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-heptan-2-yloxy-2-benzofuran-1,3-dione
SMILESCCCCCC(C)Oc1cccc2c1C(=O)OC2=O
InChIInChI=1S/C15H18O4/c1-3-4-5-7-10(2)18-12-9-6-8-11-13(12)15(17)19-14(11)16/h6,8-10H,3-5,7H2,1-2H3
InChIKeyAAMSTSCZULDJGK-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
1-iodo-3-octan-2-yloxy-2-phenylbenzene
CID 68871208
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
4-[(1,3-dioxo-2-benzofuran-4-yl)oxy]-2-benzofuran-1,3-dione
CID 11012332
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
2-methoxy-6-octan-2-yloxyaniline
CID 113392822
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
1-(2-octan-2-yloxyphenyl)propan-1-amine
CID 112678434
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
1-ethenyl-2-heptan-2-yloxybenzene
CID 142728020

Frequently Asked Questions

What is the IUPAC name of 4-heptan-2-yloxy-2-benzofuran-1,3-dione?
The IUPAC name of 4-heptan-2-yloxy-2-benzofuran-1,3-dione (CID 139672171) is 4-heptan-2-yloxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-heptan-2-yloxy-2-benzofuran-1,3-dione?
The canonical SMILES for 4-heptan-2-yloxy-2-benzofuran-1,3-dione is CCCCCC(C)Oc1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-heptan-2-yloxy-2-benzofuran-1,3-dione?
The InChIKey is AAMSTSCZULDJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-4-5-7-10(2)18-12-9-6-8-11-13(12)15(17)19-14(11)16/h6,8-10H,3-5,7H2,1-2H3.
What are the key properties of 4-heptan-2-yloxy-2-benzofuran-1,3-dione?
4-heptan-2-yloxy-2-benzofuran-1,3-dione has a molecular weight of 262.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-2-yloxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 139672171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).