methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane

C18H24O5 — CID 142095113

IUPACmethyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane
SMILESC=C(O)/C=C/c1ccc(C(OC(C)=O)C(=O)OC)cc1.CCC
InChIInChI=1S/C15H16O5.C3H8/c1-10(16)4-5-12-6-8-13(9-7-12)14(15(18)19-3)20-11(2)17;1-3-2/h4-9,14,16H,1H2,2-3H3;3H2,1-2H3/b5-4+;
InChIKeyUNCYAMYVHKBGKB-FXRZFVDSSA-N
MW320.39 g/mol
LogP3.96
Rot. Bonds5

About methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane

methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane (PubChem CID 142095113) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane
PubChem CID142095113
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane
SMILESC=C(O)/C=C/c1ccc(C(OC(C)=O)C(=O)OC)cc1.CCC
InChIInChI=1S/C15H16O5.C3H8/c1-10(16)4-5-12-6-8-13(9-7-12)14(15(18)19-3)20-11(2)17;1-3-2/h4-9,14,16H,1H2,2-3H3;3H2,1-2H3/b5-4+;
InChIKeyUNCYAMYVHKBGKB-FXRZFVDSSA-N
XLogP3.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911
methyl 2,3-dihydroxy-3-[4-[(E)-3-oxobut-1-enyl]phenyl]propanoate
CID 132520989
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
CID 101250682
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 159161035
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
[[4-[(E)-2-methoxyethenyl]phenyl]-phenylmethyl] acetate
CID 19375123

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane?
The IUPAC name of methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane (CID 142095113) is methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane.
What is the SMILES notation for methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane?
The canonical SMILES for methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane is C=C(O)/C=C/c1ccc(C(OC(C)=O)C(=O)OC)cc1.CCC.
What is the InChIKey of methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane?
The InChIKey is UNCYAMYVHKBGKB-FXRZFVDSSA-N. The full InChI is InChI=1S/C15H16O5.C3H8/c1-10(16)4-5-12-6-8-13(9-7-12)14(15(18)19-3)20-11(2)17;1-3-2/h4-9,14,16H,1H2,2-3H3;3H2,1-2H3/b5-4+;.
What are the key properties of methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane?
methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane has a molecular weight of 320.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane is sourced from PubChem (CID 142095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).