5,8-dimethyl-3-propylchromen-2-one

C14H16O2 — CID 138453827

IUPAC5,8-dimethyl-3-propylchromen-2-one
SMILESCCCc1cc2c(C)ccc(C)c2oc1=O
InChIInChI=1S/C14H16O2/c1-4-5-11-8-12-9(2)6-7-10(3)13(12)16-14(11)15/h6-8H,4-5H2,1-3H3
InChIKeyGMBVEWBVZYIJNE-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.36
Rot. Bonds2

About 5,8-dimethyl-3-propylchromen-2-one

5,8-dimethyl-3-propylchromen-2-one (PubChem CID 138453827) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5,8-dimethyl-3-propylchromen-2-one.

Molecular Properties

Compound Name5,8-dimethyl-3-propylchromen-2-one
PubChem CID138453827
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5,8-dimethyl-3-propylchromen-2-one
SMILESCCCc1cc2c(C)ccc(C)c2oc1=O
InChIInChI=1S/C14H16O2/c1-4-5-11-8-12-9(2)6-7-10(3)13(12)16-14(11)15/h6-8H,4-5H2,1-3H3
InChIKeyGMBVEWBVZYIJNE-UHFFFAOYSA-N
XLogP3.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.36
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 5,8-dimethyl-3-propylchromen-2-one?
The IUPAC name of 5,8-dimethyl-3-propylchromen-2-one (CID 138453827) is 5,8-dimethyl-3-propylchromen-2-one.
What is the SMILES notation for 5,8-dimethyl-3-propylchromen-2-one?
The canonical SMILES for 5,8-dimethyl-3-propylchromen-2-one is CCCc1cc2c(C)ccc(C)c2oc1=O.
What is the InChIKey of 5,8-dimethyl-3-propylchromen-2-one?
The InChIKey is GMBVEWBVZYIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-5-11-8-12-9(2)6-7-10(3)13(12)16-14(11)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 5,8-dimethyl-3-propylchromen-2-one?
5,8-dimethyl-3-propylchromen-2-one has a molecular weight of 216.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-3-propylchromen-2-one is sourced from PubChem (CID 138453827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).