(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen

C11H15FO — CID 163264892

IUPAC(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen
SMILESC=C/C=C(/F)C(=C)/C(C)=C\C(C)=O.[H][H]
InChIInChI=1S/C11H13FO.H2/c1-5-6-11(12)10(4)8(2)7-9(3)13;/h5-7H,1,4H2,2-3H3;1H/b8-7-,11-6+;
InChIKeyHZZOJZATXSOLJB-WUYYFAKCSA-N
MW182.24 g/mol
LogP3.36
Rot. Bonds4

About (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen

(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen (PubChem CID 163264892) has the molecular formula C11H15FO and a molecular weight of 182.24 g/mol. Its IUPAC name is (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen.

Molecular Properties

Compound Name(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen
PubChem CID163264892
Molecular FormulaC11H15FO
Molecular Weight182.24 g/mol
Exact Mass182.11
IUPAC Name(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen
SMILESC=C/C=C(/F)C(=C)/C(C)=C\C(C)=O.[H][H]
InChIInChI=1S/C11H13FO.H2/c1-5-6-11(12)10(4)8(2)7-9(3)13;/h5-7H,1,4H2,2-3H3;1H/b8-7-,11-6+;
InChIKeyHZZOJZATXSOLJB-WUYYFAKCSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen with MolForge

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Related Compounds

(3Z)-5-fluoro-4,6-dimethylhepta-3,5-dien-2-one
CID 143118686
ethane;(3Z)-2-fluoro-3-methylhexa-1,3,5-triene
CID 143773751
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
(3E,7E)-4-ethyl-7-fluoro-2-methyl-6-methylidenedeca-3,7,9-trien-5-one
CID 154979005
(2Z,3E)-2-ethylidene-3-fluorohexa-3,5-dienoic acid
CID 143656480
(3E,5E)-5-bromo-4-fluorohepta-1,3,5-triene
CID 142332735
(3E)-3-fluoro-2-methylidenehexa-3,5-dienal
CID 142607987
but-3-en-2-one;hydrochloride
CID 172746503
tris(but-3-en-2-one);tungsten
CID 54606302
ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid
CID 162724442
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(3E,5E)-4,6-difluorohepta-1,3,5-triene
CID 142874217

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen?
The IUPAC name of (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen (CID 163264892) is (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen.
What is the SMILES notation for (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen?
The canonical SMILES for (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen is C=C/C=C(/F)C(=C)/C(C)=C\C(C)=O.[H][H].
What is the InChIKey of (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen?
The InChIKey is HZZOJZATXSOLJB-WUYYFAKCSA-N. The full InChI is InChI=1S/C11H13FO.H2/c1-5-6-11(12)10(4)8(2)7-9(3)13;/h5-7H,1,4H2,2-3H3;1H/b8-7-,11-6+;.
What are the key properties of (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen?
(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen has a molecular weight of 182.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen is sourced from PubChem (CID 163264892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).