3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid

C24H32O6 — CID 172735566

IUPAC3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid
SMILESC=COC(OC=C)=C(OC=C(CCCCCCCCC)Oc1ccccc1)C(=O)O
InChIInChI=1S/C24H32O6/c1-4-7-8-9-10-11-13-18-21(30-20-16-14-12-15-17-20)19-29-22(23(25)26)24(27-5-2)28-6-3/h5-6,12,14-17,19H,2-4,7-11,13,18H2,1H3,(H,25,26)
InChIKeyIJPLQDYLNAHUEP-UHFFFAOYSA-N
MW416.51 g/mol
LogP6.64
Rot. Bonds17

About 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid

3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid (PubChem CID 172735566) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid
PubChem CID172735566
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid
SMILESC=COC(OC=C)=C(OC=C(CCCCCCCCC)Oc1ccccc1)C(=O)O
InChIInChI=1S/C24H32O6/c1-4-7-8-9-10-11-13-18-21(30-20-16-14-12-15-17-20)19-29-22(23(25)26)24(27-5-2)28-6-3/h5-6,12,14-17,19H,2-4,7-11,13,18H2,1H3,(H,25,26)
InChIKeyIJPLQDYLNAHUEP-UHFFFAOYSA-N
XLogP6.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

icos-2-en-3-yloxybenzene
CID 151595117
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
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phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
phenyl 2-methylidenenonanoate
CID 102083402
(2Z)-2-(1-phenoxypropylidene)undecanoic acid
CID 66669493
dec-2-en-3-yloxybenzene;propane-1,2,3-triol
CID 161166840
1,2-bis(ethenyl)benzene;ethenyl octadecanoate
CID 70147414

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid?
The IUPAC name of 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid (CID 172735566) is 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid.
What is the SMILES notation for 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid?
The canonical SMILES for 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid is C=COC(OC=C)=C(OC=C(CCCCCCCCC)Oc1ccccc1)C(=O)O.
What is the InChIKey of 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid?
The InChIKey is IJPLQDYLNAHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-4-7-8-9-10-11-13-18-21(30-20-16-14-12-15-17-20)19-29-22(23(25)26)24(27-5-2)28-6-3/h5-6,12,14-17,19H,2-4,7-11,13,18H2,1H3,(H,25,26).
What are the key properties of 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid?
3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid has a molecular weight of 416.51 g/mol, XLogP of 6.64, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethenoxy)-2-(2-phenoxyundec-1-enoxy)prop-2-enoic acid is sourced from PubChem (CID 172735566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).