5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid

C15H20O3 — CID 23425133

IUPAC5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid
SMILESC=C/C(C)=C\CCC(C)Cc1cc(C(=O)O)co1
InChIInChI=1S/C15H20O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,9-10,12H,1,5,7-8H2,2-3H3,(H,16,17)/b11-6-
InChIKeyOBTTZAFAGQEVHZ-WDZFZDKYSA-N
MW248.32 g/mol
LogP4.07
Rot. Bonds7

About 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid

5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid (PubChem CID 23425133) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid
PubChem CID23425133
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid
SMILESC=C/C(C)=C\CCC(C)Cc1cc(C(=O)O)co1
InChIInChI=1S/C15H20O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,9-10,12H,1,5,7-8H2,2-3H3,(H,16,17)/b11-6-
InChIKeyOBTTZAFAGQEVHZ-WDZFZDKYSA-N
XLogP4.07
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R,5E)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid
CID 163190326
ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate
CID 163031457
5-(2-methylpropyl)furan-3-carboxylic acid
CID 127020960
5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 66104367
5-(hydroxymethyl)furan-3-carboxylic acid
CID 15422126
(9E)-6,10-dimethyldodeca-9,11-diene-2,4-dione
CID 132571018
5-(2-methylpentoxymethyl)furan-3-carboxylic acid
CID 103282771
5-[[ethyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 62267286
5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104827778
5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608992
5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608921
5-[[cyclopropyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 62267649

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid (CID 23425133) is 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid is C=C/C(C)=C\CCC(C)Cc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid?
The InChIKey is OBTTZAFAGQEVHZ-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,9-10,12H,1,5,7-8H2,2-3H3,(H,16,17)/b11-6-.
What are the key properties of 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid?
5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid is sourced from PubChem (CID 23425133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).