ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate

C17H24O3 — CID 163031457

IUPACethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate
SMILESC=CC(C)=CCC[C@H](C)Cc1cc(C(=O)OCC)co1
InChIInChI=1S/C17H24O3/c1-5-13(3)8-7-9-14(4)10-16-11-15(12-20-16)17(18)19-6-2/h5,8,11-12,14H,1,6-7,9-10H2,2-4H3/t14-/m0/s1
InChIKeyCSOBPKZBMLCLBA-AWEZNQCLSA-N
MW276.38 g/mol
LogP4.55
Rot. Bonds8

About ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate

ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate (PubChem CID 163031457) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate
PubChem CID163031457
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate
SMILESC=CC(C)=CCC[C@H](C)Cc1cc(C(=O)OCC)co1
InChIInChI=1S/C17H24O3/c1-5-13(3)8-7-9-14(4)10-16-11-15(12-20-16)17(18)19-6-2/h5,8,11-12,14H,1,6-7,9-10H2,2-4H3/t14-/m0/s1
InChIKeyCSOBPKZBMLCLBA-AWEZNQCLSA-N
XLogP4.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-[(5Z)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylic acid
CID 23425133
ethyl 5-aminofuran-3-carboxylate
CID 22218303
methyl 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate
CID 15432548
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
5-(2-methylpropyl)furan-3-carboxylic acid
CID 127020960
methyl 5-ethylfuran-3-carboxylate
CID 23661323
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]furan-3-carboxylate
CID 58393063
methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate (CID 163031457) is ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate is C=CC(C)=CCC[C@H](C)Cc1cc(C(=O)OCC)co1.
What is the InChIKey of ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate?
The InChIKey is CSOBPKZBMLCLBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-13(3)8-7-9-14(4)10-16-11-15(12-20-16)17(18)19-6-2/h5,8,11-12,14H,1,6-7,9-10H2,2-4H3/t14-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate?
ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2,6-dimethylocta-5,7-dienyl]furan-3-carboxylate is sourced from PubChem (CID 163031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).