methyl 4-(3-propan-2-ylphenyl)but-3-enoate

C14H18O2 — CID 170500709

IUPACmethyl 4-(3-propan-2-ylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(C(C)C)c1
InChIInChI=1S/C14H18O2/c1-11(2)13-8-4-6-12(10-13)7-5-9-14(15)16-3/h4-8,10-11H,9H2,1-3H3
InChIKeyDSSGCLZOAUGZJK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-(3-propan-2-ylphenyl)but-3-enoate

methyl 4-(3-propan-2-ylphenyl)but-3-enoate (PubChem CID 170500709) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 4-(3-propan-2-ylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-propan-2-ylphenyl)but-3-enoate
PubChem CID170500709
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 4-(3-propan-2-ylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(C(C)C)c1
InChIInChI=1S/C14H18O2/c1-11(2)13-8-4-6-12(10-13)7-5-9-14(15)16-3/h4-8,10-11H,9H2,1-3H3
InChIKeyDSSGCLZOAUGZJK-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(3-sulfanylphenyl)but-3-enoate
CID 170500301
N-[4-(3-propan-2-ylphenyl)but-3-enyl]acetamide
CID 170488487
4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
(2R)-2-methyl-5-(3-propan-2-ylphenyl)pent-4-en-1-ol
CID 91359945
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638
1-[(E)-4-methyl-4-[(2-methylpropan-2-yl)oxy]pent-1-enyl]-3-propan-2-ylbenzene
CID 89406215
1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene
CID 89406266
methyl 2-(3-propan-2-ylanilino)acetate
CID 20824069
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-propan-2-ylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(3-propan-2-ylphenyl)but-3-enoate (CID 170500709) is methyl 4-(3-propan-2-ylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-propan-2-ylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-propan-2-ylphenyl)but-3-enoate is COC(=O)CC=Cc1cccc(C(C)C)c1.
What is the InChIKey of methyl 4-(3-propan-2-ylphenyl)but-3-enoate?
The InChIKey is DSSGCLZOAUGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)13-8-4-6-12(10-13)7-5-9-14(15)16-3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of methyl 4-(3-propan-2-ylphenyl)but-3-enoate?
methyl 4-(3-propan-2-ylphenyl)but-3-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-propan-2-ylphenyl)but-3-enoate is sourced from PubChem (CID 170500709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).