[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate

C17H26O4 — CID 162962858

IUPAC[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1CC(=O)[C@@H](C)CC/C=C(\C)CC1=O
InChIInChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13+,15+/m0/s1
InChIKeyNROLLRKCRCVSPY-YAHBEDFBSA-N
MW294.39 g/mol
LogP3.10
Rot. Bonds3

About [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate

[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate (PubChem CID 162962858) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate
PubChem CID162962858
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1CC(=O)[C@@H](C)CC/C=C(\C)CC1=O
InChIInChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13+,15+/m0/s1
InChIKeyNROLLRKCRCVSPY-YAHBEDFBSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.10
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 [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate (CID 162962858) is [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@H]1CC(=O)[C@@H](C)CC/C=C(\C)CC1=O.
What is the InChIKey of [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate?
The InChIKey is NROLLRKCRCVSPY-YAHBEDFBSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13+,15+/m0/s1.
What are the key properties of [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate?
[(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate has a molecular weight of 294.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl]propyl] acetate is sourced from PubChem (CID 162962858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).