3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one

C17H22O2 — CID 20682947

IUPAC3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one
SMILESCc1c(C(C)C)c(C)c2oc(=O)c(C)c(C)c2c1C
InChIInChI=1S/C17H22O2/c1-8(2)14-9(3)10(4)15-11(5)12(6)17(18)19-16(15)13(14)7/h8H,1-7H3
InChIKeyJTBHYBQGFHOANM-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.46
Rot. Bonds1

About 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one

3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one (PubChem CID 20682947) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one
PubChem CID20682947
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one
SMILESCc1c(C(C)C)c(C)c2oc(=O)c(C)c(C)c2c1C
InChIInChI=1S/C17H22O2/c1-8(2)14-9(3)10(4)15-11(5)12(6)17(18)19-16(15)13(14)7/h8H,1-7H3
InChIKeyJTBHYBQGFHOANM-UHFFFAOYSA-N
XLogP4.46
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one?
The IUPAC name of 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one (CID 20682947) is 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one.
What is the SMILES notation for 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one?
The canonical SMILES for 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one is Cc1c(C(C)C)c(C)c2oc(=O)c(C)c(C)c2c1C.
What is the InChIKey of 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one?
The InChIKey is JTBHYBQGFHOANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-8(2)14-9(3)10(4)15-11(5)12(6)17(18)19-16(15)13(14)7/h8H,1-7H3.
What are the key properties of 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one?
3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one has a molecular weight of 258.36 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,8-pentamethyl-7-propan-2-ylchromen-2-one is sourced from PubChem (CID 20682947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).