[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate

C15H18O3 — CID 101235920

IUPAC[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@](C)(O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-14(18-12(2)16)15(3,17)11-10-13-8-6-5-7-9-13/h4-11,14,17H,1H2,2-3H3/b11-10+/t14-,15-/m1/s1
InChIKeyDAPIHCRTULEGFZ-UWLACMPISA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds5

About [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate

[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate (PubChem CID 101235920) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
PubChem CID101235920
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@](C)(O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-14(18-12(2)16)15(3,17)11-10-13-8-6-5-7-9-13/h4-11,14,17H,1H2,2-3H3/b11-10+/t14-,15-/m1/s1
InChIKeyDAPIHCRTULEGFZ-UWLACMPISA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
CID 102379115
[(E)-4,4-dimethyl-1-phenylpent-1-en-3-yl] 2-methylprop-2-enoate
CID 167189015
(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
CID 13110783
acetic acid;stilbene
CID 172803728
(E)-1-dimethylphosphoryl-1,3-diphenylprop-2-en-1-ol
CID 13196807
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
(E)-4-phenyl-2-trimethylsilylbut-3-en-2-ol
CID 102406299
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
[(3R,5Z)-5-bromo-6-phenylhexa-1,5-dien-3-yl] acetate
CID 102255973

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate?
The IUPAC name of [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate (CID 101235920) is [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate?
The canonical SMILES for [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@](C)(O)/C=C/c1ccccc1.
What is the InChIKey of [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate?
The InChIKey is DAPIHCRTULEGFZ-UWLACMPISA-N. The full InChI is InChI=1S/C15H18O3/c1-4-14(18-12(2)16)15(3,17)11-10-13-8-6-5-7-9-13/h4-11,14,17H,1H2,2-3H3/b11-10+/t14-,15-/m1/s1.
What are the key properties of [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate?
[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate has a molecular weight of 246.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate is sourced from PubChem (CID 101235920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).