3-methylhexa-1,5-dien-3-olate

C7H11O- — CID 101095680

IUPAC3-methylhexa-1,5-dien-3-olate
SMILESC=CCC(C)([O-])C=C
InChIInChI=1S/C7H11O/c1-4-6-7(3,8)5-2/h4-5H,1-2,6H2,3H3/q-1
InChIKeyXMLJSXXDWLCKQR-UHFFFAOYSA-N
MW111.16 g/mol
LogP0.87
Rot. Bonds3

About 3-methylhexa-1,5-dien-3-olate

3-methylhexa-1,5-dien-3-olate (PubChem CID 101095680) has the molecular formula C7H11O- and a molecular weight of 111.16 g/mol. Its IUPAC name is 3-methylhexa-1,5-dien-3-olate.

Molecular Properties

Compound Name3-methylhexa-1,5-dien-3-olate
PubChem CID101095680
Molecular FormulaC7H11O-
Molecular Weight111.16 g/mol
Exact Mass111.08
IUPAC Name3-methylhexa-1,5-dien-3-olate
SMILESC=CCC(C)([O-])C=C
InChIInChI=1S/C7H11O/c1-4-6-7(3,8)5-2/h4-5H,1-2,6H2,3H3/q-1
InChIKeyXMLJSXXDWLCKQR-UHFFFAOYSA-N
XLogP0.87
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

magnesium;3-methylpent-1-en-3-olate;bromide
CID 177132358
bis(4-ethenylhepta-1,6-dien-4-yl)tin
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3-methylhexa-1,5-diene-3-thiol
CID 123943954
(3S)-3-methylhexa-1,5-dien-3-ol
CID 11564468
4-chloro-4-methylpent-1-ene
CID 14174361
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
4-chloro-4-methylpent-1-ene;silane
CID 174547745
lithium 4-methanidyl-4-methylpent-1-ene
CID 134840187
ethyl-dimethyl-(4-methylhepta-1,6-dien-4-yl)azanium
CID 139860318
4,7-dimethyldeca-1,9-diene-4,7-diamine
CID 10774290
4,5,5,5-tetrafluoro-4-methylpent-1-ene
CID 58901177
2,2-dimethylpent-4-enenitrile;ethane
CID 144998306

Frequently Asked Questions

What is the IUPAC name of 3-methylhexa-1,5-dien-3-olate?
The IUPAC name of 3-methylhexa-1,5-dien-3-olate (CID 101095680) is 3-methylhexa-1,5-dien-3-olate.
What is the SMILES notation for 3-methylhexa-1,5-dien-3-olate?
The canonical SMILES for 3-methylhexa-1,5-dien-3-olate is C=CCC(C)([O-])C=C.
What is the InChIKey of 3-methylhexa-1,5-dien-3-olate?
The InChIKey is XMLJSXXDWLCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O/c1-4-6-7(3,8)5-2/h4-5H,1-2,6H2,3H3/q-1.
What are the key properties of 3-methylhexa-1,5-dien-3-olate?
3-methylhexa-1,5-dien-3-olate has a molecular weight of 111.16 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexa-1,5-dien-3-olate is sourced from PubChem (CID 101095680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).