3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid

C15H20O4 — CID 70019148

IUPAC3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCC(C)Oc1ccc(C=CC(=O)O)c(OC(C)C)c1
InChIInChI=1S/C15H20O4/c1-10(2)18-13-7-5-12(6-8-15(16)17)14(9-13)19-11(3)4/h5-11H,1-4H3,(H,16,17)
InChIKeyYLXMAMDNIUPXHI-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.36
Rot. Bonds6

About 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid

3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid (PubChem CID 70019148) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
PubChem CID70019148
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
SMILESCC(C)Oc1ccc(C=CC(=O)O)c(OC(C)C)c1
InChIInChI=1S/C15H20O4/c1-10(2)18-13-7-5-12(6-8-15(16)17)14(9-13)19-11(3)4/h5-11H,1-4H3,(H,16,17)
InChIKeyYLXMAMDNIUPXHI-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethenyl-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 66845513
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54041643
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
(E)-1-(2,4-dimethoxy-3-methylphenyl)-3-[4-(1-hydroxyethoxy)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 147816382
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017849
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
(E)-3-(3-propan-2-yloxythiophen-2-yl)prop-2-enoic acid
CID 135333151

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid (CID 70019148) is 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid is CC(C)Oc1ccc(C=CC(=O)O)c(OC(C)C)c1.
What is the InChIKey of 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is YLXMAMDNIUPXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(2)18-13-7-5-12(6-8-15(16)17)14(9-13)19-11(3)4/h5-11H,1-4H3,(H,16,17).
What are the key properties of 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid?
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).