2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan

C25H30O3S — CID 19390200

IUPAC2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan
SMILESCOC/C(=C/c1ccc(COC/C=C/c2ccsc2)o1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C25H30O3S/c1-25(2,3)14-7-5-6-9-22(18-26-4)17-23-11-12-24(28-23)19-27-15-8-10-21-13-16-29-20-21/h5-6,8,10-13,16-17,20H,9,15,18-19H2,1-4H3/b6-5+,10-8+,22-17+
InChIKeySUKDIKYRSCUCKP-QCEWNHSLSA-N
MW410.58 g/mol
LogP6.60
Rot. Bonds10

About 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan

2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan (PubChem CID 19390200) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan.

Molecular Properties

Compound Name2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan
PubChem CID19390200
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Name2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan
SMILESCOC/C(=C/c1ccc(COC/C=C/c2ccsc2)o1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C25H30O3S/c1-25(2,3)14-7-5-6-9-22(18-26-4)17-23-11-12-24(28-23)19-27-15-8-10-21-13-16-29-20-21/h5-6,8,10-13,16-17,20H,9,15,18-19H2,1-4H3/b6-5+,10-8+,22-17+
InChIKeySUKDIKYRSCUCKP-QCEWNHSLSA-N
XLogP6.60
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan with MolForge

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Related Compounds

(2e)-3-(5-Ethylfuran-2-yl)-1-(thiophen-3-yl) prop-2-en-1-one
CID 71722047
[5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate
CID 163064140
1-(2-Furyl)-3-(3-thienyl)-2-propen-1-one
CID 5916979
methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 2105940
(2-Oxo-2-thiophen-2-ylethyl) furan-2-carboxylate
CID 2336422
Thiophen-2-ylmethyl furan-2-carboxylate
CID 2375148
(2E)-1-(Furan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 75359505
(Rs)-2-(2-furyl)-4-(2-thienyl)-4h-5,6-dihydropyrane
CID 86081271
[2-(Thiophen-2-yl)ethen-1-yl]furancarboxylate
CID 172636082
(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19544671
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544678
(E)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544704

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan?
The IUPAC name of 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan (CID 19390200) is 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan.
What is the SMILES notation for 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan?
The canonical SMILES for 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan is COC/C(=C/c1ccc(COC/C=C/c2ccsc2)o1)C/C=C/C#CC(C)(C)C.
What is the InChIKey of 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan?
The InChIKey is SUKDIKYRSCUCKP-QCEWNHSLSA-N. The full InChI is InChI=1S/C25H30O3S/c1-25(2,3)14-7-5-6-9-22(18-26-4)17-23-11-12-24(28-23)19-27-15-8-10-21-13-16-29-20-21/h5-6,8,10-13,16-17,20H,9,15,18-19H2,1-4H3/b6-5+,10-8+,22-17+.
What are the key properties of 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan?
2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan has a molecular weight of 410.58 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,4E)-2-(methoxymethyl)-8,8-dimethylnona-1,4-dien-6-ynyl]-5-[[(E)-3-thiophen-3-ylprop-2-enoxy]methyl]furan is sourced from PubChem (CID 19390200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).