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4-Methylumbelliferyl Lignocerate

CAT: 0572-TRC-M337778-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M337778-100MGSize:100 mg
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CAS Number
84434-52-6
Synonyms
4-Methyl-2-oxo-2H-1-benzopyran-7-yl tetracosanoate
Hazard Statement
No Data Available
Smiles
O=C1OC=2C=C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C=CC2C(=C1)C
Molecular Formula
C34 H54 O4
Molecular Weight
526.79016
InChI
InChI=1S/C34H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)37-30-25-26-31-29(2)27-34(36)38-32(31)28-30/h25-28H,3-24H2,1-2H3
Additionnal Information
IUPAC name: (4-methyl-2-oxo-chromen-7-yl) tetracosanoate
Shipping Conditions
Room Temperature

Chemical Information

4-Methyl-2-oxo-2H-1-benzopyran-7-yl tetracosanoate
CAS Number84434-52-6
PubChem CID16205490
IUPAC Name(4-methyl-2-oxochromen-7-yl) tetracosanoate
Molecular FormulaC34H54O4
Molecular Weight526.8
XLogP13.7
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count24
Heavy Atom Count38
Formal Charge0
Complexity655
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C34H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)37-30-25-26-31-29(2)27-34(36)38-32(31)28-30/h25-28H,3-24H2,1-2H3
InChIKey
BBJLPGKQHTUSCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-2-oxo-2H-1-benzopyran-7-yl tetracosanoate
CAS: 84434-52-6
CID: 16205490
Formula: C34H54O4
MW: 526.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight526.8
XLogP313.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count24
Exact Mass526.40221020
Monoisotopic Mass526.40221020
Topological Polar Surface Area52.6 Ų
Heavy Atom Count38
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes