3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate

C21H32O3 — CID 140807784

IUPAC3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCCC(CC)CCOC(=O)C=Cc1cccc(OC(C)CC)c1
InChIInChI=1S/C21H32O3/c1-5-9-18(7-3)14-15-23-21(22)13-12-19-10-8-11-20(16-19)24-17(4)6-2/h8,10-13,16-18H,5-7,9,14-15H2,1-4H3
InChIKeyBHNXICBKZYFICO-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.64
Rot. Bonds11

About 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate

3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate (PubChem CID 140807784) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
PubChem CID140807784
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
SMILESCCCC(CC)CCOC(=O)C=Cc1cccc(OC(C)CC)c1
InChIInChI=1S/C21H32O3/c1-5-9-18(7-3)14-15-23-21(22)13-12-19-10-8-11-20(16-19)24-17(4)6-2/h8,10-13,16-18H,5-7,9,14-15H2,1-4H3
InChIKeyBHNXICBKZYFICO-UHFFFAOYSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.64
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
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate (CID 140807784) is 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate is CCCC(CC)CCOC(=O)C=Cc1cccc(OC(C)CC)c1.
What is the InChIKey of 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is BHNXICBKZYFICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-9-18(7-3)14-15-23-21(22)13-12-19-10-8-11-20(16-19)24-17(4)6-2/h8,10-13,16-18H,5-7,9,14-15H2,1-4H3.
What are the key properties of 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate?
3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 140807784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).