(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid

C16H18O5 — CID 11208514

IUPAC(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C16H18O5/c1-2-16(19)21-12-4-3-11-20-14-8-5-13(6-9-14)7-10-15(17)18/h2,5-10H,1,3-4,11-12H2,(H,17,18)/b10-7+
InChIKeySBCDRWMUXUTHOJ-JXMROGBWSA-N
MW290.32 g/mol
LogP2.67
Rot. Bonds9

About (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid (PubChem CID 11208514) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
PubChem CID11208514
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C16H18O5/c1-2-16(19)21-12-4-3-11-20-14-8-5-13(6-9-14)7-10-15(17)18/h2,5-10H,1,3-4,11-12H2,(H,17,18)/b10-7+
InChIKeySBCDRWMUXUTHOJ-JXMROGBWSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
CID 18415590
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid (CID 11208514) is (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
The InChIKey is SBCDRWMUXUTHOJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18O5/c1-2-16(19)21-12-4-3-11-20-14-8-5-13(6-9-14)7-10-15(17)18/h2,5-10H,1,3-4,11-12H2,(H,17,18)/b10-7+.
What are the key properties of (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 11208514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).