ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid

C24H32O5 — CID 142927156

IUPACethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCC.CC/C(=C\C/C=C(\C)OC)c1ccc(OCc2cc(C(=O)O)oc2C)cc1
InChIInChI=1S/C22H26O5.C2H6/c1-5-17(8-6-7-15(2)25-4)18-9-11-20(12-10-18)26-14-19-13-21(22(23)24)27-16(19)3;1-2/h7-13H,5-6,14H2,1-4H3,(H,23,24);1-2H3/b15-7+,17-8+;
InChIKeyLJVDSNYDYANRLP-VTMOGBGJSA-N
MW400.52 g/mol
LogP6.63
Rot. Bonds9

About ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid

ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 142927156) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Nameethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID142927156
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nameethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCC.CC/C(=C\C/C=C(\C)OC)c1ccc(OCc2cc(C(=O)O)oc2C)cc1
InChIInChI=1S/C22H26O5.C2H6/c1-5-17(8-6-7-15(2)25-4)18-9-11-20(12-10-18)26-14-19-13-21(22(23)24)27-16(19)3;1-2/h7-13H,5-6,14H2,1-4H3,(H,23,24);1-2H3/b15-7+,17-8+;
InChIKeyLJVDSNYDYANRLP-VTMOGBGJSA-N
XLogP6.63
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid with MolForge

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Related Compounds

4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
CID 158364687
4-[[5-(hydrazinecarbonyl)-2-methylfuran-3-yl]methoxy]benzamide
CID 63575000
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 142927254
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 142927156) is ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid is CC.CC/C(=C\C/C=C(\C)OC)c1ccc(OCc2cc(C(=O)O)oc2C)cc1.
What is the InChIKey of ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is LJVDSNYDYANRLP-VTMOGBGJSA-N. The full InChI is InChI=1S/C22H26O5.C2H6/c1-5-17(8-6-7-15(2)25-4)18-9-11-20(12-10-18)26-14-19-13-21(22(23)24)27-16(19)3;1-2/h7-13H,5-6,14H2,1-4H3,(H,23,24);1-2H3/b15-7+,17-8+;.
What are the key properties of ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 142927156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).