12-(4-formylphenoxy)dodecyl prop-2-enoate

C22H32O4 — CID 174341299

IUPAC12-(4-formylphenoxy)dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C22H32O4/c1-2-22(24)26-18-12-10-8-6-4-3-5-7-9-11-17-25-21-15-13-20(19-23)14-16-21/h2,13-16,19H,1,3-12,17-18H2
InChIKeyNWCIBHIARVDPEY-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.51
Rot. Bonds16

About 12-(4-formylphenoxy)dodecyl prop-2-enoate

12-(4-formylphenoxy)dodecyl prop-2-enoate (PubChem CID 174341299) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 12-(4-formylphenoxy)dodecyl prop-2-enoate.

Molecular Properties

Compound Name12-(4-formylphenoxy)dodecyl prop-2-enoate
PubChem CID174341299
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name12-(4-formylphenoxy)dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C22H32O4/c1-2-22(24)26-18-12-10-8-6-4-3-5-7-9-11-17-25-21-15-13-20(19-23)14-16-21/h2,13-16,19H,1,3-12,17-18H2
InChIKeyNWCIBHIARVDPEY-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901

Frequently Asked Questions

What is the IUPAC name of 12-(4-formylphenoxy)dodecyl prop-2-enoate?
The IUPAC name of 12-(4-formylphenoxy)dodecyl prop-2-enoate (CID 174341299) is 12-(4-formylphenoxy)dodecyl prop-2-enoate.
What is the SMILES notation for 12-(4-formylphenoxy)dodecyl prop-2-enoate?
The canonical SMILES for 12-(4-formylphenoxy)dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of 12-(4-formylphenoxy)dodecyl prop-2-enoate?
The InChIKey is NWCIBHIARVDPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-22(24)26-18-12-10-8-6-4-3-5-7-9-11-17-25-21-15-13-20(19-23)14-16-21/h2,13-16,19H,1,3-12,17-18H2.
What are the key properties of 12-(4-formylphenoxy)dodecyl prop-2-enoate?
12-(4-formylphenoxy)dodecyl prop-2-enoate has a molecular weight of 360.49 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-formylphenoxy)dodecyl prop-2-enoate is sourced from PubChem (CID 174341299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).