3,4-ditert-butyl-3,4-dihydrochromen-2-one

C17H24O2 — CID 131978924

IUPAC3,4-ditert-butyl-3,4-dihydrochromen-2-one
SMILESCC(C)(C)C1C(=O)Oc2ccccc2C1C(C)(C)C
InChIInChI=1S/C17H24O2/c1-16(2,3)13-11-9-7-8-10-12(11)19-15(18)14(13)17(4,5)6/h7-10,13-14H,1-6H3
InChIKeyPBKYPIIHLWPZNF-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.40
Rot. Bonds

About 3,4-ditert-butyl-3,4-dihydrochromen-2-one

3,4-ditert-butyl-3,4-dihydrochromen-2-one (PubChem CID 131978924) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3,4-ditert-butyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3,4-ditert-butyl-3,4-dihydrochromen-2-one
PubChem CID131978924
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3,4-ditert-butyl-3,4-dihydrochromen-2-one
SMILESCC(C)(C)C1C(=O)Oc2ccccc2C1C(C)(C)C
InChIInChI=1S/C17H24O2/c1-16(2,3)13-11-9-7-8-10-12(11)19-15(18)14(13)17(4,5)6/h7-10,13-14H,1-6H3
InChIKeyPBKYPIIHLWPZNF-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-3,4-dihydrochromen-2-one?
The IUPAC name of 3,4-ditert-butyl-3,4-dihydrochromen-2-one (CID 131978924) is 3,4-ditert-butyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3,4-ditert-butyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3,4-ditert-butyl-3,4-dihydrochromen-2-one is CC(C)(C)C1C(=O)Oc2ccccc2C1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-3,4-dihydrochromen-2-one?
The InChIKey is PBKYPIIHLWPZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-16(2,3)13-11-9-7-8-10-12(11)19-15(18)14(13)17(4,5)6/h7-10,13-14H,1-6H3.
What are the key properties of 3,4-ditert-butyl-3,4-dihydrochromen-2-one?
3,4-ditert-butyl-3,4-dihydrochromen-2-one has a molecular weight of 260.38 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 131978924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).