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3-Hydroxybakuchiol

CAT: 0926-DHA76554-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-DHA76554-01Size:1 mg
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CAS Number
178765-54-3
MDL Number
MFCD28100308
Smiles
CC (=CCCC (C) (C=C) C=CC1=CC (=C (C=C1) O) O) C
Molecular Formula
C18H24O2
Molecular Weight
272.4 g/mol
Controlled
No

Chemical Information

3-Hydroxybakuchiol
CAS Number178765-54-3
PubChem CID56833075
IUPAC Name4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
Molecular FormulaC18H24O2
Molecular Weight272.4
XLogP5.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity366
SMILES
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC(=C(C=C1)O)O)C
InChI
InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1
InChIKey
ZHKCOGVKHHAUBK-NCUBBLFSSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxybakuchiol
CAS: 178765-54-3
CID: 56833075
Formula: C18H24O2
MW: 272.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.4
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass272.177630004
Monoisotopic Mass272.177630004
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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