(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one

C18H34O2 — CID 134902149

IUPAC(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one
SMILESCCCCC(O)(C/C=C(/C)CC(=O)CCC)CCCC
InChIInChI=1S/C18H34O2/c1-5-8-12-18(20,13-9-6-2)14-11-16(4)15-17(19)10-7-3/h11,20H,5-10,12-15H2,1-4H3/b16-11-
InChIKeyCITXLEAZRGDCHO-WJDWOHSUSA-N
MW282.47 g/mol
LogP5.19
Rot. Bonds12

About (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one

(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one (PubChem CID 134902149) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one.

Molecular Properties

Compound Name(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one
PubChem CID134902149
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one
SMILESCCCCC(O)(C/C=C(/C)CC(=O)CCC)CCCC
InChIInChI=1S/C18H34O2/c1-5-8-12-18(20,13-9-6-2)14-11-16(4)15-17(19)10-7-3/h11,20H,5-10,12-15H2,1-4H3/b16-11-
InChIKeyCITXLEAZRGDCHO-WJDWOHSUSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methylnon-6-en-4-one
CID 71397409
4-butyl-4-hydroxyoctanamide
CID 139781323
5-hydroxy-2,5-dimethylnon-2-enal
CID 91294646
heptane-2,4-dione;palladium(2+)
CID 21417766
(E)-2-methyl-5-oxooct-2-enal
CID 88682989
bis(heptane-2,4-dione);platinum
CID 158167242
europium;1,1,1-trifluoroheptane-2,4-dione
CID 159104336
8,8,8-trihydroxyoctan-4-one
CID 87745224
3-butyl-3-hydroxyheptan-2-one
CID 11521205
11,11,11-trifluoroundecane-4,6-dione
CID 175186134
methanol;octan-4-one
CID 174820687
tridecane-4,9-dione
CID 166698782

Frequently Asked Questions

What is the IUPAC name of (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one?
The IUPAC name of (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one (CID 134902149) is (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one.
What is the SMILES notation for (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one?
The canonical SMILES for (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one is CCCCC(O)(C/C=C(/C)CC(=O)CCC)CCCC.
What is the InChIKey of (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one?
The InChIKey is CITXLEAZRGDCHO-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-8-12-18(20,13-9-6-2)14-11-16(4)15-17(19)10-7-3/h11,20H,5-10,12-15H2,1-4H3/b16-11-.
What are the key properties of (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one?
(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one has a molecular weight of 282.47 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one is sourced from PubChem (CID 134902149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).