6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene

C21H24O3 — CID 14375007

IUPAC6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene
SMILESC#CCOc1c(C(C)(C)C)cc2c(c1OCC#C)OC(C)(C)C=C2
InChIInChI=1S/C21H24O3/c1-8-12-22-18-16(20(3,4)5)14-15-10-11-21(6,7)24-17(15)19(18)23-13-9-2/h1-2,10-11,14H,12-13H2,3-7H3
InChIKeyYNGZWGUQBHJJJW-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.19
Rot. Bonds4

About 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene

6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene (PubChem CID 14375007) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene.

Molecular Properties

Compound Name6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene
PubChem CID14375007
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene
SMILESC#CCOc1c(C(C)(C)C)cc2c(c1OCC#C)OC(C)(C)C=C2
InChIInChI=1S/C21H24O3/c1-8-12-22-18-16(20(3,4)5)14-15-10-11-21(6,7)24-17(15)19(18)23-13-9-2/h1-2,10-11,14H,12-13H2,3-7H3
InChIKeyYNGZWGUQBHJJJW-UHFFFAOYSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene?
The IUPAC name of 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene (CID 14375007) is 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene.
What is the SMILES notation for 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene?
The canonical SMILES for 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene is C#CCOc1c(C(C)(C)C)cc2c(c1OCC#C)OC(C)(C)C=C2.
What is the InChIKey of 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene?
The InChIKey is YNGZWGUQBHJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-8-12-22-18-16(20(3,4)5)14-15-10-11-21(6,7)24-17(15)19(18)23-13-9-2/h1-2,10-11,14H,12-13H2,3-7H3.
What are the key properties of 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene?
6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene has a molecular weight of 324.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2-dimethyl-7,8-bis(prop-2-ynoxy)chromene is sourced from PubChem (CID 14375007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).