[(E)-9-oxonon-7-enyl] acetate

C11H18O3 — CID 14549648

IUPAC[(E)-9-oxonon-7-enyl] acetate
SMILESCC(=O)OCCCCCC/C=C/C=O
InChIInChI=1S/C11H18O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h5,7,9H,2-4,6,8,10H2,1H3/b7-5+
InChIKeyBCKOXYRJSUXWQH-FNORWQNLSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds8

About [(E)-9-oxonon-7-enyl] acetate

[(E)-9-oxonon-7-enyl] acetate (PubChem CID 14549648) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(E)-9-oxonon-7-enyl] acetate.

Molecular Properties

Compound Name[(E)-9-oxonon-7-enyl] acetate
PubChem CID14549648
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(E)-9-oxonon-7-enyl] acetate
SMILESCC(=O)OCCCCCC/C=C/C=O
InChIInChI=1S/C11H18O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h5,7,9H,2-4,6,8,10H2,1H3/b7-5+
InChIKeyBCKOXYRJSUXWQH-FNORWQNLSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-Tetradecenyl acetate, (11E)-
CID 5367650
11-Tetradecenyl acetate, (11Z)-
CID 5367692
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
Gossyplure
CID 5363265
(Z)-7-dodecenyl acetate
CID 5363527
6-Nonenyl acetate, (6Z)-
CID 5363389
7,9-Dodecadienyl acetate, (7E,9Z)-
CID 1794807
8-Dodecenyl acetate, (8E)-
CID 5363237
8-Dodecen-1-ol, 1-acetate, (8Z)-
CID 5363377
9-Dodecenyl acetate, (9Z)-
CID 5363405
Gossyplure, (Z,E)-
CID 6436029

Frequently Asked Questions

What is the IUPAC name of [(E)-9-oxonon-7-enyl] acetate?
The IUPAC name of [(E)-9-oxonon-7-enyl] acetate (CID 14549648) is [(E)-9-oxonon-7-enyl] acetate.
What is the SMILES notation for [(E)-9-oxonon-7-enyl] acetate?
The canonical SMILES for [(E)-9-oxonon-7-enyl] acetate is CC(=O)OCCCCCC/C=C/C=O.
What is the InChIKey of [(E)-9-oxonon-7-enyl] acetate?
The InChIKey is BCKOXYRJSUXWQH-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h5,7,9H,2-4,6,8,10H2,1H3/b7-5+.
What are the key properties of [(E)-9-oxonon-7-enyl] acetate?
[(E)-9-oxonon-7-enyl] acetate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-9-oxonon-7-enyl] acetate is sourced from PubChem (CID 14549648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).