(E)-1-methoxy-3,3-dimethylnon-1-en-5-one

C12H22O2 — CID 134907473

IUPAC(E)-1-methoxy-3,3-dimethylnon-1-en-5-one
SMILESCCCCC(=O)CC(C)(C)/C=C/OC
InChIInChI=1S/C12H22O2/c1-5-6-7-11(13)10-12(2,3)8-9-14-4/h8-9H,5-7,10H2,1-4H3/b9-8+
InChIKeyOICSCWWETALHBP-CMDGGOBGSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About (E)-1-methoxy-3,3-dimethylnon-1-en-5-one

(E)-1-methoxy-3,3-dimethylnon-1-en-5-one (PubChem CID 134907473) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-1-methoxy-3,3-dimethylnon-1-en-5-one.

Molecular Properties

Compound Name(E)-1-methoxy-3,3-dimethylnon-1-en-5-one
PubChem CID134907473
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-1-methoxy-3,3-dimethylnon-1-en-5-one
SMILESCCCCC(=O)CC(C)(C)/C=C/OC
InChIInChI=1S/C12H22O2/c1-5-6-7-11(13)10-12(2,3)8-9-14-4/h8-9H,5-7,10H2,1-4H3/b9-8+
InChIKeyOICSCWWETALHBP-CMDGGOBGSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-methoxy-3,3-dimethylnon-1-ene
CID 87440887
7-hydroxy-7-methylundecan-5-one
CID 121007959
2-methyl-2-propylsulfanyloctan-4-one
CID 88902576
1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one
CID 153346206
(2-methyl-4-oxopentadecan-2-yl) formate
CID 54161146
2,2-dihydroxyhexacosan-4-one
CID 141351870
methyl 3-oxoheptanoate
CID 546075
3,3-dimethyl-5-oxodecanal
CID 90972879
ethenyl pentanoate;methoxyethene
CID 174843256
2,2-dimethyldodecane-5,8-dione
CID 13333855
11,11,12-trimethyldocosane-9,13-dione
CID 57071037
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-3,3-dimethylnon-1-en-5-one?
The IUPAC name of (E)-1-methoxy-3,3-dimethylnon-1-en-5-one (CID 134907473) is (E)-1-methoxy-3,3-dimethylnon-1-en-5-one.
What is the SMILES notation for (E)-1-methoxy-3,3-dimethylnon-1-en-5-one?
The canonical SMILES for (E)-1-methoxy-3,3-dimethylnon-1-en-5-one is CCCCC(=O)CC(C)(C)/C=C/OC.
What is the InChIKey of (E)-1-methoxy-3,3-dimethylnon-1-en-5-one?
The InChIKey is OICSCWWETALHBP-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-11(13)10-12(2,3)8-9-14-4/h8-9H,5-7,10H2,1-4H3/b9-8+.
What are the key properties of (E)-1-methoxy-3,3-dimethylnon-1-en-5-one?
(E)-1-methoxy-3,3-dimethylnon-1-en-5-one has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-3,3-dimethylnon-1-en-5-one is sourced from PubChem (CID 134907473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).