methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate

C16H16O4 — CID 71764977

IUPACmethyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate
SMILESC=C(C(=O)OC)C(C#Cc1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C16H16O4/c1-11-5-7-14(8-6-11)9-10-15(20-13(3)17)12(2)16(18)19-4/h5-8,15H,2H2,1,3-4H3
InChIKeyLYIQIZCRFGIUBV-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.01
Rot. Bonds3

About methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate

methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate (PubChem CID 71764977) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate
PubChem CID71764977
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate
SMILESC=C(C(=O)OC)C(C#Cc1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C16H16O4/c1-11-5-7-14(8-6-11)9-10-15(20-13(3)17)12(2)16(18)19-4/h5-8,15H,2H2,1,3-4H3
InChIKeyLYIQIZCRFGIUBV-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
CID 132537039
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
CID 132537048
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
CID 15881805
methyl 2-[acetyloxy-(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 102337545

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate?
The IUPAC name of methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate (CID 71764977) is methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate is C=C(C(=O)OC)C(C#Cc1ccc(C)cc1)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate?
The InChIKey is LYIQIZCRFGIUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-5-7-14(8-6-11)9-10-15(20-13(3)17)12(2)16(18)19-4/h5-8,15H,2H2,1,3-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate?
methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate has a molecular weight of 272.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylidene-5-(4-methylphenyl)pent-4-ynoate is sourced from PubChem (CID 71764977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).