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Tretinoin Impurity 1

CAT: 1596-AR-T05820-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T05820-01Size:10 Units
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CAS Number
129454-96-2
Synonyms
(2E,4E,6E) -3-methyl-7- (5,5,8a-trimethyl-3,5,6,7,8,8a-hexahydrobenzo[c][1,2]dioxin-3-yl) octa-2,4,6-trienoic acid
Molecular Formula
C20H28O4
Molecular Weight
332.44
API Name
Tretinoin

Chemical Information

(2E,4E,6E)-7-(5,5,8a-trimethyl-3,6,7,8-tetrahydro-1,2-benzodioxin-3-yl)-3-methylocta-2,4,6-trienoic acid
CAS Number129454-96-2
PubChem CID15816089
IUPAC Name(2E,4E,6E)-7-(5,5,8a-trimethyl-3,6,7,8-tetrahydro-1,2-benzodioxin-3-yl)-3-methylocta-2,4,6-trienoic acid
Molecular FormulaC20H28O4
Molecular Weight332.4
XLogP4.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity622
SMILES
C/C(=C\C(=O)O)/C=C/C=C(\C)/C1C=C2C(CCCC2(OO1)C)(C)C
InChI
InChI=1S/C20H28O4/c1-14(12-18(21)22)8-6-9-15(2)16-13-17-19(3,4)10-7-11-20(17,5)24-23-16/h6,8-9,12-13,16H,7,10-11H2,1-5H3,(H,21,22)/b8-6+,14-12+,15-9+
InChIKey
QCBHAKOQLSSZNZ-JUPVTLSTSA-N
Chemical Structure
2D Structure
2D structure of (2E,4E,6E)-7-(5,5,8a-trimethyl-3,6,7,8-tetrahydro-1,2-benzodioxin-3-yl)-3-methylocta-2,4,6-trienoic acid
CAS: 129454-96-2
CID: 15816089
Formula: C20H28O4
MW: 332.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass332.19875937
Monoisotopic Mass332.19875937
Topological Polar Surface Area55.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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