methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate

C20H34O6 — CID 11793531

IUPACmethyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate
SMILESCCOC(C/C=C/C=C(/C=C/CC(OCC)OCC)C(=O)OC)OCC
InChIInChI=1S/C20H34O6/c1-6-23-18(24-7-2)15-11-10-13-17(20(21)22-5)14-12-16-19(25-8-3)26-9-4/h10-14,18-19H,6-9,15-16H2,1-5H3/b11-10+,14-12+,17-13-
InChIKeyLPJDXEIZGQLBHN-JCDBRARRSA-N
MW370.49 g/mol
LogP3.78
Rot. Bonds15

About methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate

methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate (PubChem CID 11793531) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate
PubChem CID11793531
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Namemethyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate
SMILESCCOC(C/C=C/C=C(/C=C/CC(OCC)OCC)C(=O)OC)OCC
InChIInChI=1S/C20H34O6/c1-6-23-18(24-7-2)15-11-10-13-17(20(21)22-5)14-12-16-19(25-8-3)26-9-4/h10-14,18-19H,6-9,15-16H2,1-5H3/b11-10+,14-12+,17-13-
InChIKeyLPJDXEIZGQLBHN-JCDBRARRSA-N
XLogP3.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164614495
(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164614495
Ethyl 5,5-diethoxy-2-pentenoate
CID 85440878
Ethyl 5,5-diethoxy-2-pentenoate
CID 85440878
ethyl (2E,4E)-7,7-diethoxy-3-(trifluoromethyl)hepta-2,4-dienoate
CID 11045107
Diethyl 4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 82171
Ethyl bixin
CID 6436354
ethyl (2Z,4E)-2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
CID 20508486
Ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
CID 54120246
ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate
CID 13321906
methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
CID 87903852
ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate
CID 10593990

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate (CID 11793531) is methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate is CCOC(C/C=C/C=C(/C=C/CC(OCC)OCC)C(=O)OC)OCC.
What is the InChIKey of methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate?
The InChIKey is LPJDXEIZGQLBHN-JCDBRARRSA-N. The full InChI is InChI=1S/C20H34O6/c1-6-23-18(24-7-2)15-11-10-13-17(20(21)22-5)14-12-16-19(25-8-3)26-9-4/h10-14,18-19H,6-9,15-16H2,1-5H3/b11-10+,14-12+,17-13-.
What are the key properties of methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate?
methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate has a molecular weight of 370.49 g/mol, XLogP of 3.78, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-[(E)-4,4-diethoxybut-1-enyl]-7,7-diethoxyhepta-2,4-dienoate is sourced from PubChem (CID 11793531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).