ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate

C20H33ClO5 — CID 123675133

IUPACethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate
SMILESC=C(OCC)C(C)(Cl)C(=CCC(C)(C(=C)OCC)C(=O)OCC)OCC
InChIInChI=1S/C20H33ClO5/c1-9-23-15(5)19(7,18(22)26-12-4)14-13-17(25-11-3)20(8,21)16(6)24-10-2/h13H,5-6,9-12,14H2,1-4,7-8H3
InChIKeyRBLDSDRDIMAWPT-UHFFFAOYSA-N
MW388.93 g/mol
LogP4.96
Rot. Bonds13

About ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate

ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate (PubChem CID 123675133) has the molecular formula C20H33ClO5 and a molecular weight of 388.93 g/mol. Its IUPAC name is ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate.

Molecular Properties

Compound Nameethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate
PubChem CID123675133
Molecular FormulaC20H33ClO5
Molecular Weight388.93 g/mol
Exact Mass388.20
IUPAC Nameethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate
SMILESC=C(OCC)C(C)(Cl)C(=CCC(C)(C(=C)OCC)C(=O)OCC)OCC
InChIInChI=1S/C20H33ClO5/c1-9-23-15(5)19(7,18(22)26-12-4)14-13-17(25-11-3)20(8,21)16(6)24-10-2/h13H,5-6,9-12,14H2,1-4,7-8H3
InChIKeyRBLDSDRDIMAWPT-UHFFFAOYSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 87388198
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ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate
CID 24976205
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
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ethyl 2-chloro-2-methoxypropanoate
CID 139826833
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate?
The IUPAC name of ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate (CID 123675133) is ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate.
What is the SMILES notation for ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate?
The canonical SMILES for ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate is C=C(OCC)C(C)(Cl)C(=CCC(C)(C(=C)OCC)C(=O)OCC)OCC.
What is the InChIKey of ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate?
The InChIKey is RBLDSDRDIMAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO5/c1-9-23-15(5)19(7,18(22)26-12-4)14-13-17(25-11-3)20(8,21)16(6)24-10-2/h13H,5-6,9-12,14H2,1-4,7-8H3.
What are the key properties of ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate?
ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate has a molecular weight of 388.93 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5,7-diethoxy-2-(1-ethoxyethenyl)-2,6-dimethylocta-4,7-dienoate is sourced from PubChem (CID 123675133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).