3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid

C19H24O4 — CID 67490782

IUPAC3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
SMILESCC(C)=CCC/C(C)=C/COc1ccc(CC(=O)C(=O)O)cc1
InChIInChI=1S/C19H24O4/c1-14(2)5-4-6-15(3)11-12-23-17-9-7-16(8-10-17)13-18(20)19(21)22/h5,7-11H,4,6,12-13H2,1-3H3,(H,21,22)/b15-11+
InChIKeyGZPFMVDEVDKKSA-RVDMUPIBSA-N
MW316.40 g/mol
LogP3.95
Rot. Bonds9

About 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid

3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid (PubChem CID 67490782) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
PubChem CID67490782
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
SMILESCC(C)=CCC/C(C)=C/COc1ccc(CC(=O)C(=O)O)cc1
InChIInChI=1S/C19H24O4/c1-14(2)5-4-6-15(3)11-12-23-17-9-7-16(8-10-17)13-18(20)19(21)22/h5,7-11H,4,6,12-13H2,1-3H3,(H,21,22)/b15-11+
InChIKeyGZPFMVDEVDKKSA-RVDMUPIBSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
2-[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]acetic acid
CID 170988374
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749372
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid (CID 67490782) is 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid is CC(C)=CCC/C(C)=C/COc1ccc(CC(=O)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid?
The InChIKey is GZPFMVDEVDKKSA-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H24O4/c1-14(2)5-4-6-15(3)11-12-23-17-9-7-16(8-10-17)13-18(20)19(21)22/h5,7-11H,4,6,12-13H2,1-3H3,(H,21,22)/b15-11+.
What are the key properties of 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid?
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid is sourced from PubChem (CID 67490782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).