4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid

C25H28O6 — CID 87950418

IUPAC4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
SMILESCCC(O)(/C=C/C=C(/C)c1cccc(OCc2ccc(C(=O)O)c(C(=O)O)c2)c1)CC
InChIInChI=1S/C25H28O6/c1-4-25(30,5-2)13-7-8-17(3)19-9-6-10-20(15-19)31-16-18-11-12-21(23(26)27)22(14-18)24(28)29/h6-15,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)/b13-7+,17-8-
InChIKeyNHODWAWQAWOYKI-IGZPSHKNSA-N
MW424.49 g/mol
LogP5.17
Rot. Bonds10

About 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid

4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid (PubChem CID 87950418) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
PubChem CID87950418
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
SMILESCCC(O)(/C=C/C=C(/C)c1cccc(OCc2ccc(C(=O)O)c(C(=O)O)c2)c1)CC
InChIInChI=1S/C25H28O6/c1-4-25(30,5-2)13-7-8-17(3)19-9-6-10-20(15-19)31-16-18-11-12-21(23(26)27)22(14-18)24(28)29/h6-15,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)/b13-7+,17-8-
InChIKeyNHODWAWQAWOYKI-IGZPSHKNSA-N
XLogP5.17
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
CID 87950019
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid
CID 87950178
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23439723
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethane;4-phenylmethoxyphthalic acid
CID 90802135
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid?
The IUPAC name of 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid (CID 87950418) is 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid.
What is the SMILES notation for 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid?
The canonical SMILES for 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid is CCC(O)(/C=C/C=C(/C)c1cccc(OCc2ccc(C(=O)O)c(C(=O)O)c2)c1)CC.
What is the InChIKey of 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid?
The InChIKey is NHODWAWQAWOYKI-IGZPSHKNSA-N. The full InChI is InChI=1S/C25H28O6/c1-4-25(30,5-2)13-7-8-17(3)19-9-6-10-20(15-19)31-16-18-11-12-21(23(26)27)22(14-18)24(28)29/h6-15,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)/b13-7+,17-8-.
What are the key properties of 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid?
4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid has a molecular weight of 424.49 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid is sourced from PubChem (CID 87950418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).