4,4,5,7,8-pentamethyl-3H-chromen-2-one

C14H18O2 — CID 609090

IUPAC4,4,5,7,8-pentamethyl-3H-chromen-2-one
SMILESCc1cc(C)c2c(c1C)OC(=O)CC2(C)C
InChIInChI=1S/C14H18O2/c1-8-6-9(2)12-13(10(8)3)16-11(15)7-14(12,4)5/h6H,7H2,1-5H3
InChIKeyPQAYZNLGZRKFCH-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.20
Rot. Bonds

About 4,4,5,7,8-pentamethyl-3H-chromen-2-one

4,4,5,7,8-pentamethyl-3H-chromen-2-one (PubChem CID 609090) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4,4,5,7,8-pentamethyl-3H-chromen-2-one.

Molecular Properties

Compound Name4,4,5,7,8-pentamethyl-3H-chromen-2-one
PubChem CID609090
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4,4,5,7,8-pentamethyl-3H-chromen-2-one
SMILESCc1cc(C)c2c(c1C)OC(=O)CC2(C)C
InChIInChI=1S/C14H18O2/c1-8-6-9(2)12-13(10(8)3)16-11(15)7-14(12,4)5/h6H,7H2,1-5H3
InChIKeyPQAYZNLGZRKFCH-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.20
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 4,4,5,7,8-pentamethyl-3H-chromen-2-one?
The IUPAC name of 4,4,5,7,8-pentamethyl-3H-chromen-2-one (CID 609090) is 4,4,5,7,8-pentamethyl-3H-chromen-2-one.
What is the SMILES notation for 4,4,5,7,8-pentamethyl-3H-chromen-2-one?
The canonical SMILES for 4,4,5,7,8-pentamethyl-3H-chromen-2-one is Cc1cc(C)c2c(c1C)OC(=O)CC2(C)C.
What is the InChIKey of 4,4,5,7,8-pentamethyl-3H-chromen-2-one?
The InChIKey is PQAYZNLGZRKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-6-9(2)12-13(10(8)3)16-11(15)7-14(12,4)5/h6H,7H2,1-5H3.
What are the key properties of 4,4,5,7,8-pentamethyl-3H-chromen-2-one?
4,4,5,7,8-pentamethyl-3H-chromen-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,7,8-pentamethyl-3H-chromen-2-one is sourced from PubChem (CID 609090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).