butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate

C17H24O3 — CID 130331829

IUPACbutan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1cccc(OC(C)CC)c1
InChIInChI=1S/C17H24O3/c1-5-13(3)19-16-9-7-8-15(12-16)10-11-17(18)20-14(4)6-2/h7-14H,5-6H2,1-4H3/b11-10+
InChIKeyIWMRZOXFTVHZMQ-ZHACJKMWSA-N
MW276.38 g/mol
LogP4.22
Rot. Bonds7

About butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate

butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate (PubChem CID 130331829) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
PubChem CID130331829
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namebutan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCC(C)OC(=O)/C=C/c1cccc(OC(C)CC)c1
InChIInChI=1S/C17H24O3/c1-5-13(3)19-16-9-7-8-15(12-16)10-11-17(18)20-14(4)6-2/h7-14H,5-6H2,1-4H3/b11-10+
InChIKeyIWMRZOXFTVHZMQ-ZHACJKMWSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807788
3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807784
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 59000189
4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
CID 113290477
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
tri(propan-2-yl)silyl 3-[3-tri(propan-2-yl)silyloxyphenyl]prop-2-enoate
CID 155661267

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate (CID 130331829) is butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate is CCC(C)OC(=O)/C=C/c1cccc(OC(C)CC)c1.
What is the InChIKey of butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is IWMRZOXFTVHZMQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-13(3)19-16-9-7-8-15(12-16)10-11-17(18)20-14(4)6-2/h7-14H,5-6H2,1-4H3/b11-10+.
What are the key properties of butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate?
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).