propyl 3-(3-butoxyphenyl)prop-2-enoate

C16H22O3 — CID 130331772

IUPACpropyl 3-(3-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1cccc(C=CC(=O)OCCC)c1
InChIInChI=1S/C16H22O3/c1-3-5-12-18-15-8-6-7-14(13-15)9-10-16(17)19-11-4-2/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyPCQYLDMSBSEJGX-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.83
Rot. Bonds8

About propyl 3-(3-butoxyphenyl)prop-2-enoate

propyl 3-(3-butoxyphenyl)prop-2-enoate (PubChem CID 130331772) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is propyl 3-(3-butoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(3-butoxyphenyl)prop-2-enoate
PubChem CID130331772
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namepropyl 3-(3-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1cccc(C=CC(=O)OCCC)c1
InChIInChI=1S/C16H22O3/c1-3-5-12-18-15-8-6-7-14(13-15)9-10-16(17)19-11-4-2/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyPCQYLDMSBSEJGX-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.83
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

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807788
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3-butoxyphenyl)prop-2-enoate?
The IUPAC name of propyl 3-(3-butoxyphenyl)prop-2-enoate (CID 130331772) is propyl 3-(3-butoxyphenyl)prop-2-enoate.
What is the SMILES notation for propyl 3-(3-butoxyphenyl)prop-2-enoate?
The canonical SMILES for propyl 3-(3-butoxyphenyl)prop-2-enoate is CCCCOc1cccc(C=CC(=O)OCCC)c1.
What is the InChIKey of propyl 3-(3-butoxyphenyl)prop-2-enoate?
The InChIKey is PCQYLDMSBSEJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-12-18-15-8-6-7-14(13-15)9-10-16(17)19-11-4-2/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of propyl 3-(3-butoxyphenyl)prop-2-enoate?
propyl 3-(3-butoxyphenyl)prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3-butoxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).