ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate

C22H36O5 — CID 23242499

IUPACethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate
SMILESCCOC(=O)/C(C)=C\C=C\[C@H](C)[C@H](CC/C(C)=C\C1COC(C)(C)O1)OC
InChIInChI=1S/C22H36O5/c1-8-25-21(23)18(4)11-9-10-17(3)20(24-7)13-12-16(2)14-19-15-26-22(5,6)27-19/h9-11,14,17,19-20H,8,12-13,15H2,1-7H3/b10-9+,16-14-,18-11-/t17-,19?,20-/m0/s1
InChIKeyKYEKQKCFDPCJIA-OBKADSICSA-N
MW380.53 g/mol
LogP4.58
Rot. Bonds10

About ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate

ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate (PubChem CID 23242499) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate
PubChem CID23242499
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Nameethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate
SMILESCCOC(=O)/C(C)=C\C=C\[C@H](C)[C@H](CC/C(C)=C\C1COC(C)(C)O1)OC
InChIInChI=1S/C22H36O5/c1-8-25-21(23)18(4)11-9-10-17(3)20(24-7)13-12-16(2)14-19-15-26-22(5,6)27-19/h9-11,14,17,19-20H,8,12-13,15H2,1-7H3/b10-9+,16-14-,18-11-/t17-,19?,20-/m0/s1
InChIKeyKYEKQKCFDPCJIA-OBKADSICSA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate?
The IUPAC name of ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate (CID 23242499) is ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate.
What is the SMILES notation for ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate?
The canonical SMILES for ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate is CCOC(=O)/C(C)=C\C=C\[C@H](C)[C@H](CC/C(C)=C\C1COC(C)(C)O1)OC.
What is the InChIKey of ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate?
The InChIKey is KYEKQKCFDPCJIA-OBKADSICSA-N. The full InChI is InChI=1S/C22H36O5/c1-8-25-21(23)18(4)11-9-10-17(3)20(24-7)13-12-16(2)14-19-15-26-22(5,6)27-19/h9-11,14,17,19-20H,8,12-13,15H2,1-7H3/b10-9+,16-14-,18-11-/t17-,19?,20-/m0/s1.
What are the key properties of ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate?
ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate has a molecular weight of 380.53 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6S,7S,10Z)-11-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methoxy-2,6,10-trimethylundeca-2,4,10-trienoate is sourced from PubChem (CID 23242499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).