[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate

C13H22O4 — CID 12884535

IUPAC[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate
SMILESCOC(C)(C)C(=O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H22O4/c1-10(8-9-17-11(2)14)6-7-12(15)13(3,4)16-5/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyRJCHCXOFLDHFNA-CSKARUKUSA-N
MW242.31 g/mol
LogP2.27
Rot. Bonds7

About [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate

[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate (PubChem CID 12884535) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate
PubChem CID12884535
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate
SMILESCOC(C)(C)C(=O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H22O4/c1-10(8-9-17-11(2)14)6-7-12(15)13(3,4)16-5/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyRJCHCXOFLDHFNA-CSKARUKUSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate
CID 15694701
3,7-Dimethyl-6-oxooct-2-en-1-yl acetate
CID 71412586
[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 134859316
[7-(Acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 162908539
(7E,9S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione
CID 11471507
Tert-butyl 7-hydroxy-3,7-dimethyl-6-oxooct-2-enoate
CID 54534013
5-[(E)-hex-2-en-2-yl]-2,2-dimethyloxolan-3-one
CID 57978684
(5S)-5-[(E)-hex-2-en-2-yl]-2,2-dimethyloxolan-3-one
CID 57978685
(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione
CID 58516356
(7E,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione
CID 67992700
methyl (E)-5-(1-butoxycyclohexyl)-3-methyl-5-oxopent-2-enoate
CID 68061746
5-Hex-2-en-2-yl-2,2-dimethyloxolan-3-one
CID 76694493

Frequently Asked Questions

What is the IUPAC name of [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate?
The IUPAC name of [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate (CID 12884535) is [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate.
What is the SMILES notation for [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate?
The canonical SMILES for [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate is COC(C)(C)C(=O)CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate?
The InChIKey is RJCHCXOFLDHFNA-CSKARUKUSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(8-9-17-11(2)14)6-7-12(15)13(3,4)16-5/h8H,6-7,9H2,1-5H3/b10-8+.
What are the key properties of [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate?
[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate is sourced from PubChem (CID 12884535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).