7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one

C16H22O2 — CID 175884214

IUPAC7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one
SMILESCC(C)C1Cc2ccc(C(C)(C)C)cc2OC1=O
InChIInChI=1S/C16H22O2/c1-10(2)13-8-11-6-7-12(16(3,4)5)9-14(11)18-15(13)17/h6-7,9-10,13H,8H2,1-5H3
InChIKeyDVRUMDGOKLMLFI-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.72
Rot. Bonds1

About 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one

7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one (PubChem CID 175884214) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one
PubChem CID175884214
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one
SMILESCC(C)C1Cc2ccc(C(C)(C)C)cc2OC1=O
InChIInChI=1S/C16H22O2/c1-10(2)13-8-11-6-7-12(16(3,4)5)9-14(11)18-15(13)17/h6-7,9-10,13H,8H2,1-5H3
InChIKeyDVRUMDGOKLMLFI-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one (CID 175884214) is 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one is CC(C)C1Cc2ccc(C(C)(C)C)cc2OC1=O.
What is the InChIKey of 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one?
The InChIKey is DVRUMDGOKLMLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)13-8-11-6-7-12(16(3,4)5)9-14(11)18-15(13)17/h6-7,9-10,13H,8H2,1-5H3.
What are the key properties of 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one?
7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 175884214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).