3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid

C24H34O5 — CID 67554557

IUPAC3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C24H34O5/c1-2-24(27)29-20-12-10-8-6-4-3-5-7-9-11-19-28-22-16-13-21(14-17-22)15-18-23(25)26/h2,13-18H,1,3-12,19-20H2,(H,25,26)
InChIKeyLUHXZCSDUYVRIY-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.79
Rot. Bonds17

About 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid

3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid (PubChem CID 67554557) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
PubChem CID67554557
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C24H34O5/c1-2-24(27)29-20-12-10-8-6-4-3-5-7-9-11-19-28-22-16-13-21(14-17-22)15-18-23(25)26/h2,13-18H,1,3-12,19-20H2,(H,25,26)
InChIKeyLUHXZCSDUYVRIY-UHFFFAOYSA-N
XLogP5.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.79
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

(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
(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
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
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
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
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918

Frequently Asked Questions

What is the IUPAC name of 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid (CID 67554557) is 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid is C=CC(=O)OCCCCCCCCCCCCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid?
The InChIKey is LUHXZCSDUYVRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-2-24(27)29-20-12-10-8-6-4-3-5-7-9-11-19-28-22-16-13-21(14-17-22)15-18-23(25)26/h2,13-18H,1,3-12,19-20H2,(H,25,26).
What are the key properties of 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid?
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid has a molecular weight of 402.53 g/mol, XLogP of 5.79, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67554557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).