butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate

C14H16O4 — CID 2936788

IUPACbutyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCCCCOC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C14H16O4/c1-2-3-8-17-14(16)12-9-10-6-4-5-7-11(10)13(15)18-12/h4-7,12H,2-3,8-9H2,1H3
InChIKeySOACZEKLCAOMDI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.11
Rot. Bonds4

About butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate

butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 2936788) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID2936788
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namebutyl 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCCCCOC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C14H16O4/c1-2-3-8-17-14(16)12-9-10-6-4-5-7-11(10)13(15)18-12/h4-7,12H,2-3,8-9H2,1H3
InChIKeySOACZEKLCAOMDI-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 2936788) is butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate is CCCCOC(=O)C1Cc2ccccc2C(=O)O1.
What is the InChIKey of butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is SOACZEKLCAOMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-8-17-14(16)12-9-10-6-4-5-7-11(10)13(15)18-12/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate?
butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 2936788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).