4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol

C21H29NO3 — CID 155567068

IUPAC4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnoc1-2
InChIInChI=1S/C21H29NO3/c1-6-7-8-9-10-20(2,3)14-11-16(23)18-17(12-14)24-21(4,5)15-13-22-25-19(15)18/h11-13,23H,6-10H2,1-5H3
InChIKeyMLLPNHITWQWXPH-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.92
Rot. Bonds6

About 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol

4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol (PubChem CID 155567068) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol.

Molecular Properties

Compound Name4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol
PubChem CID155567068
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnoc1-2
InChIInChI=1S/C21H29NO3/c1-6-7-8-9-10-20(2,3)14-11-16(23)18-17(12-14)24-21(4,5)15-13-22-25-19(15)18/h11-13,23H,6-10H2,1-5H3
InChIKeyMLLPNHITWQWXPH-UHFFFAOYSA-N
XLogP5.92
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.92
H-Bond Donors ≤ 51
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 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol?
The IUPAC name of 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol (CID 155567068) is 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol.
What is the SMILES notation for 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol?
The canonical SMILES for 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnoc1-2.
What is the InChIKey of 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol?
The InChIKey is MLLPNHITWQWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-6-7-8-9-10-20(2,3)14-11-16(23)18-17(12-14)24-21(4,5)15-13-22-25-19(15)18/h11-13,23H,6-10H2,1-5H3.
What are the key properties of 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol?
4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol has a molecular weight of 343.47 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-ol is sourced from PubChem (CID 155567068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).