(2,2-dimethylchromen-6-yl) 3-methylbutanoate

C16H20O3 — CID 174537350

IUPAC(2,2-dimethylchromen-6-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C16H20O3/c1-11(2)9-15(17)18-13-5-6-14-12(10-13)7-8-16(3,4)19-14/h5-8,10-11H,9H2,1-4H3
InChIKeyFAPZKAGIXRMDLO-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.82
Rot. Bonds3

About (2,2-dimethylchromen-6-yl) 3-methylbutanoate

(2,2-dimethylchromen-6-yl) 3-methylbutanoate (PubChem CID 174537350) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2,2-dimethylchromen-6-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(2,2-dimethylchromen-6-yl) 3-methylbutanoate
PubChem CID174537350
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2,2-dimethylchromen-6-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C16H20O3/c1-11(2)9-15(17)18-13-5-6-14-12(10-13)7-8-16(3,4)19-14/h5-8,10-11H,9H2,1-4H3
InChIKeyFAPZKAGIXRMDLO-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylchromen-6-yl) 3-methylbutanoate?
The IUPAC name of (2,2-dimethylchromen-6-yl) 3-methylbutanoate (CID 174537350) is (2,2-dimethylchromen-6-yl) 3-methylbutanoate.
What is the SMILES notation for (2,2-dimethylchromen-6-yl) 3-methylbutanoate?
The canonical SMILES for (2,2-dimethylchromen-6-yl) 3-methylbutanoate is CC(C)CC(=O)Oc1ccc2c(c1)C=CC(C)(C)O2.
What is the InChIKey of (2,2-dimethylchromen-6-yl) 3-methylbutanoate?
The InChIKey is FAPZKAGIXRMDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)9-15(17)18-13-5-6-14-12(10-13)7-8-16(3,4)19-14/h5-8,10-11H,9H2,1-4H3.
What are the key properties of (2,2-dimethylchromen-6-yl) 3-methylbutanoate?
(2,2-dimethylchromen-6-yl) 3-methylbutanoate has a molecular weight of 260.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylchromen-6-yl) 3-methylbutanoate is sourced from PubChem (CID 174537350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).