4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid

C25H26O6 — CID 87950178

IUPAC4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-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/C25H26O6/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/h6,8-12,14-15,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)/b17-8+
InChIKeyLTBACQCUBUMUNH-CAOOACKPSA-N
MW422.48 g/mol
LogP4.62
Rot. Bonds8

About 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid

4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid (PubChem CID 87950178) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid
PubChem CID87950178
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-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/C25H26O6/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/h6,8-12,14-15,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)/b17-8+
InChIKeyLTBACQCUBUMUNH-CAOOACKPSA-N
XLogP4.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid with MolForge

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Related Compounds

(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
CID 87950019
dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23439723
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
ethane;4-phenylmethoxyphthalic acid
CID 90802135

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid?
The IUPAC name of 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid (CID 87950178) is 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid.
What is the SMILES notation for 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid?
The canonical SMILES for 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-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-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid?
The InChIKey is LTBACQCUBUMUNH-CAOOACKPSA-N. The full InChI is InChI=1S/C25H26O6/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/h6,8-12,14-15,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)/b17-8+.
What are the key properties of 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid?
4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid has a molecular weight of 422.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid is sourced from PubChem (CID 87950178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).