[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate

C17H24O3 — CID 71665738

IUPAC[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C1
InChIInChI=1S/C17H24O3/c1-13-6-4-8-14(2)10-17(20-15(3)19)11-16(12-18)9-5-7-13/h7-8,11-12,17H,4-6,9-10H2,1-3H3/b13-7+,14-8+,16-11-/t17-/m1/s1
InChIKeyCDGALROFVPAPQN-PYIZGJSTSA-N
MW276.38 g/mol
LogP3.90
Rot. Bonds2

About [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate

[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate (PubChem CID 71665738) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
PubChem CID71665738
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C1
InChIInChI=1S/C17H24O3/c1-13-6-4-8-14(2)10-17(20-15(3)19)11-16(12-18)9-5-7-13/h7-8,11-12,17H,4-6,9-10H2,1-3H3/b13-7+,14-8+,16-11-/t17-/m1/s1
InChIKeyCDGALROFVPAPQN-PYIZGJSTSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate?
The IUPAC name of [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate (CID 71665738) is [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate.
What is the SMILES notation for [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate?
The canonical SMILES for [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate is CC(=O)O[C@H]1/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C1.
What is the InChIKey of [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate?
The InChIKey is CDGALROFVPAPQN-PYIZGJSTSA-N. The full InChI is InChI=1S/C17H24O3/c1-13-6-4-8-14(2)10-17(20-15(3)19)11-16(12-18)9-5-7-13/h7-8,11-12,17H,4-6,9-10H2,1-3H3/b13-7+,14-8+,16-11-/t17-/m1/s1.
What are the key properties of [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate?
[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate is sourced from PubChem (CID 71665738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).