[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate

C18H28O4 — CID 5387047

IUPAC[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate
SMILESC=C(COC(C)=O)CC(/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C18H28O4/c1-13(2)8-7-9-14(3)10-18(22-17(6)20)11-15(4)12-21-16(5)19/h8,10,18H,4,7,9,11-12H2,1-3,5-6H3/b14-10+
InChIKeyZAXYWVMAJQQJNL-GXDHUFHOSA-N
MW308.42 g/mol
LogP4.12
Rot. Bonds9

About [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate

[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate (PubChem CID 5387047) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate.

Molecular Properties

Compound Name[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate
PubChem CID5387047
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate
SMILESC=C(COC(C)=O)CC(/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C18H28O4/c1-13(2)8-7-9-14(3)10-18(22-17(6)20)11-15(4)12-21-16(5)19/h8,10,18H,4,7,9,11-12H2,1-3,5-6H3/b14-10+
InChIKeyZAXYWVMAJQQJNL-GXDHUFHOSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.12
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 [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate?
The IUPAC name of [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate (CID 5387047) is [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate.
What is the SMILES notation for [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate?
The canonical SMILES for [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate is C=C(COC(C)=O)CC(/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate?
The InChIKey is ZAXYWVMAJQQJNL-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H28O4/c1-13(2)8-7-9-14(3)10-18(22-17(6)20)11-15(4)12-21-16(5)19/h8,10,18H,4,7,9,11-12H2,1-3,5-6H3/b14-10+.
What are the key properties of [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate?
[(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate has a molecular weight of 308.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-4-acetyloxy-6,10-dimethyl-2-methylideneundeca-5,9-dienyl] acetate is sourced from PubChem (CID 5387047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).