4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid

C23H28O6S — CID 91241868

IUPAC4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid
SMILESCCC(O)(CC)CCC=C(C)c1sccc1COc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C23H28O6S/c1-4-23(28,5-2)11-6-7-15(3)20-16(10-12-30-20)14-29-17-8-9-18(21(24)25)19(13-17)22(26)27/h7-10,12-13,28H,4-6,11,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKPSDLPCTSSBMRG-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.46
Rot. Bonds11

About 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid

4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid (PubChem CID 91241868) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid.

Molecular Properties

Compound Name4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid
PubChem CID91241868
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Name4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid
SMILESCCC(O)(CC)CCC=C(C)c1sccc1COc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C23H28O6S/c1-4-23(28,5-2)11-6-7-15(3)20-16(10-12-30-20)14-29-17-8-9-18(21(24)25)19(13-17)22(26)27/h7-10,12-13,28H,4-6,11,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKPSDLPCTSSBMRG-UHFFFAOYSA-N
XLogP5.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639331
4-(3-oxopropoxy)phthalic acid
CID 57222594
3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
ethane;4-phenylmethoxyphthalic acid
CID 90802135
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
CID 114494091
4-(hydroxymethoxy)phthalic acid
CID 59987177
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 102723950
4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
dimethyl 4-[[5-[(E)-6-ethyl-6-triethylsilyloxyoct-2-en-2-yl]thiophen-3-yl]methoxy]benzene-1,2-dicarboxylate
CID 20636313
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid?
The IUPAC name of 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid (CID 91241868) is 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid.
What is the SMILES notation for 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid?
The canonical SMILES for 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid is CCC(O)(CC)CCC=C(C)c1sccc1COc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid?
The InChIKey is KPSDLPCTSSBMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6S/c1-4-23(28,5-2)11-6-7-15(3)20-16(10-12-30-20)14-29-17-8-9-18(21(24)25)19(13-17)22(26)27/h7-10,12-13,28H,4-6,11,14H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid?
4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid has a molecular weight of 432.54 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-ethyl-6-hydroxyoct-2-en-2-yl)thiophen-3-yl]methoxy]phthalic acid is sourced from PubChem (CID 91241868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).