butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate

C17H24O3 — CID 140807759

IUPACbutyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccccc1OC(C)(C)C
InChIInChI=1S/C17H24O3/c1-5-6-13-19-16(18)12-11-14-9-7-8-10-15(14)20-17(2,3)4/h7-12H,5-6,13H2,1-4H3
InChIKeyKSCYFZQCEBUVQL-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.22
Rot. Bonds6

About butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate

butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate (PubChem CID 140807759) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
PubChem CID140807759
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namebutyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccccc1OC(C)(C)C
InChIInChI=1S/C17H24O3/c1-5-6-13-19-16(18)12-11-14-9-7-8-10-15(14)20-17(2,3)4/h7-12H,5-6,13H2,1-4H3
InChIKeyKSCYFZQCEBUVQL-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 155639527

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate (CID 140807759) is butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1ccccc1OC(C)(C)C.
What is the InChIKey of butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
The InChIKey is KSCYFZQCEBUVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-6-13-19-16(18)12-11-14-9-7-8-10-15(14)20-17(2,3)4/h7-12H,5-6,13H2,1-4H3.
What are the key properties of butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate?
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 140807759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).