ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate

C21H36O4 — CID 101156452

IUPACethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate
SMILESCCOC(=O)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C21H36O4/c1-8-23-19(22)15-13-17(3)11-9-10-16(2)12-14-18-20(4,5)25-21(6,7)24-18/h10,13,18H,8-9,11-12,14-15H2,1-7H3/b16-10+,17-13+/t18-/m1/s1
InChIKeyJWIBIFKVRFXTBJ-ANFLJRJNSA-N
MW352.52 g/mol
LogP5.32
Rot. Bonds9

About ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate

ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate (PubChem CID 101156452) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate.

Molecular Properties

Compound Nameethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate
PubChem CID101156452
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Nameethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate
SMILESCCOC(=O)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C21H36O4/c1-8-23-19(22)15-13-17(3)11-9-10-16(2)12-14-18-20(4,5)25-21(6,7)24-18/h10,13,18H,8-9,11-12,14-15H2,1-7H3/b16-10+,17-13+/t18-/m1/s1
InChIKeyJWIBIFKVRFXTBJ-ANFLJRJNSA-N
XLogP5.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate?
The IUPAC name of ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate (CID 101156452) is ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate.
What is the SMILES notation for ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate?
The canonical SMILES for ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate is CCOC(=O)C/C=C(\C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate?
The InChIKey is JWIBIFKVRFXTBJ-ANFLJRJNSA-N. The full InChI is InChI=1S/C21H36O4/c1-8-23-19(22)15-13-17(3)11-9-10-16(2)12-14-18-20(4,5)25-21(6,7)24-18/h10,13,18H,8-9,11-12,14-15H2,1-7H3/b16-10+,17-13+/t18-/m1/s1.
What are the key properties of ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate?
ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate has a molecular weight of 352.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienoate is sourced from PubChem (CID 101156452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).