hexa-1,5-dien-3-olate

C6H9O- — CID 101095679

IUPAChexa-1,5-dien-3-olate
SMILESC=CCC([O-])C=C
InChIInChI=1S/C6H9O/c1-3-5-6(7)4-2/h3-4,6H,1-2,5H2/q-1
InChIKeyWDOYVYLQROTWRK-UHFFFAOYSA-N
MW97.14 g/mol
LogP0.48
Rot. Bonds3

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

hexa-1,5-dien-3-olate (PubChem CID 101095679) has the molecular formula C6H9O- and a molecular weight of 97.14 g/mol. Its IUPAC name is hexa-1,5-dien-3-olate.

Molecular Properties

Compound Namehexa-1,5-dien-3-olate
PubChem CID101095679
Molecular FormulaC6H9O-
Molecular Weight97.14 g/mol
Exact Mass97.07
IUPAC Namehexa-1,5-dien-3-olate
SMILESC=CCC([O-])C=C
InChIInChI=1S/C6H9O/c1-3-5-6(7)4-2/h3-4,6H,1-2,5H2/q-1
InChIKeyWDOYVYLQROTWRK-UHFFFAOYSA-N
XLogP0.48
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 50.48
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

potassium pent-4-en-2-olate
CID 143030421
5-bromo-4-(bromomethyl)pent-1-ene
CID 119097828
hexa-1,5-dien-3-ol;hydrochloride
CID 174661515
pent-4-ene-2-sulfonyl chloride
CID 165486149
CID 18417202
CID 18417202
dimethyl(pent-4-en-2-yl)silane
CID 173322975
3-hexa-1,5-dien-3-yloxyhexa-1,5-diene;hydrochloride
CID 174646215
4-propan-2-ylhepta-1,6-diene
CID 14140894
4-iodopent-1-ene
CID 13244562
4-hepta-1,6-dien-4-yloxyhepta-1,6-diene
CID 23055063
(4S)-4-iodopent-1-ene
CID 88562936
(2S)-1,1,1-trichloropent-4-en-2-ol
CID 54233879

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-dien-3-olate?
The IUPAC name of hexa-1,5-dien-3-olate (CID 101095679) is hexa-1,5-dien-3-olate.
What is the SMILES notation for hexa-1,5-dien-3-olate?
The canonical SMILES for hexa-1,5-dien-3-olate is C=CCC([O-])C=C.
What is the InChIKey of hexa-1,5-dien-3-olate?
The InChIKey is WDOYVYLQROTWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O/c1-3-5-6(7)4-2/h3-4,6H,1-2,5H2/q-1.
What are the key properties of hexa-1,5-dien-3-olate?
hexa-1,5-dien-3-olate has a molecular weight of 97.14 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-dien-3-olate is sourced from PubChem (CID 101095679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).