7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one

C19H22O4 — CID 102247134

IUPAC7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one
SMILESCC(C)=CC(=O)CC(C)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-7,10,12,14H,8-9,11H2,1-3H3
InChIKeyKPNKXSJZQMNIFW-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.12
Rot. Bonds7

About 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one

7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one (PubChem CID 102247134) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one.

Molecular Properties

Compound Name7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one
PubChem CID102247134
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one
SMILESCC(C)=CC(=O)CC(C)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-7,10,12,14H,8-9,11H2,1-3H3
InChIKeyKPNKXSJZQMNIFW-UHFFFAOYSA-N
XLogP4.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one?
The IUPAC name of 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one (CID 102247134) is 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one.
What is the SMILES notation for 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one?
The canonical SMILES for 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one is CC(C)=CC(=O)CC(C)CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one?
The InChIKey is KPNKXSJZQMNIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-7,10,12,14H,8-9,11H2,1-3H3.
What are the key properties of 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one?
7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one has a molecular weight of 314.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one is sourced from PubChem (CID 102247134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).