ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate

C20H34O6 — CID 11440135

IUPACethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)CC[C@H](OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H34O6/c1-7-23-18(21)10-8-9-12-19(2,3)13-11-16(24-15-22-6)17-14-25-20(4,5)26-17/h8-10,12,16-17H,7,11,13-15H2,1-6H3/b10-8+,12-9+/t16-,17+/m0/s1
InChIKeyHGCATEGAKBBNKB-ICTFAQFNSA-N
MW370.49 g/mol
LogP3.61
Rot. Bonds11

About ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate

ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate (PubChem CID 11440135) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
PubChem CID11440135
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Nameethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)CC[C@H](OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H34O6/c1-7-23-18(21)10-8-9-12-19(2,3)13-11-16(24-15-22-6)17-14-25-20(4,5)26-17/h8-10,12,16-17H,7,11,13-15H2,1-6H3/b10-8+,12-9+/t16-,17+/m0/s1
InChIKeyHGCATEGAKBBNKB-ICTFAQFNSA-N
XLogP3.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate (CID 11440135) is ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate is CCOC(=O)/C=C/C=C/C(C)(C)CC[C@H](OCOC)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate?
The InChIKey is HGCATEGAKBBNKB-ICTFAQFNSA-N. The full InChI is InChI=1S/C20H34O6/c1-7-23-18(21)10-8-9-12-19(2,3)13-11-16(24-15-22-6)17-14-25-20(4,5)26-17/h8-10,12,16-17H,7,11,13-15H2,1-6H3/b10-8+,12-9+/t16-,17+/m0/s1.
What are the key properties of ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate?
ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate has a molecular weight of 370.49 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(methoxymethoxy)-6,6-dimethylnona-2,4-dienoate is sourced from PubChem (CID 11440135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).