3-butoxyprop-1-en-2-olate

C7H13O2- — CID 150634634

IUPAC3-butoxyprop-1-en-2-olate
SMILESC=C([O-])COCCCC
InChIInChI=1S/C7H14O2/c1-3-4-5-9-6-7(2)8/h8H,2-6H2,1H3/p-1
InChIKeyXKHKFCJTAONCRM-UHFFFAOYSA-M
MW129.18 g/mol
LogP0.68
Rot. Bonds5

About 3-butoxyprop-1-en-2-olate

3-butoxyprop-1-en-2-olate (PubChem CID 150634634) has the molecular formula C7H13O2- and a molecular weight of 129.18 g/mol. Its IUPAC name is 3-butoxyprop-1-en-2-olate.

Molecular Properties

Compound Name3-butoxyprop-1-en-2-olate
PubChem CID150634634
Molecular FormulaC7H13O2-
Molecular Weight129.18 g/mol
Exact Mass129.09
IUPAC Name3-butoxyprop-1-en-2-olate
SMILESC=C([O-])COCCCC
InChIInChI=1S/C7H14O2/c1-3-4-5-9-6-7(2)8/h8H,2-6H2,1H3/p-1
InChIKeyXKHKFCJTAONCRM-UHFFFAOYSA-M
XLogP0.68
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylprop-2-enoxy)ethoxy]butane
CID 87922728
1-[2-(heptoxymethyl)prop-2-enoxy]heptane
CID 138543680
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
potassium 3-butoxyprop-1-en-2-yl(trifluoro)boranuide
CID 106746715
1-(2-methylprop-2-enoxy)dodecane
CID 156690078
1-butoxypentane-2,3-dione
CID 154085717
butoxymethanol;ethane
CID 145241108
ethane;1-ethoxybutane
CID 143206406
(E)-1-butoxy-2-methylbut-2-ene
CID 5366207
2-butoxyethanethioamide
CID 43267695
2-(butoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103074642
2-(heptoxymethyl)prop-2-en-1-amine
CID 103074513

Frequently Asked Questions

What is the IUPAC name of 3-butoxyprop-1-en-2-olate?
The IUPAC name of 3-butoxyprop-1-en-2-olate (CID 150634634) is 3-butoxyprop-1-en-2-olate.
What is the SMILES notation for 3-butoxyprop-1-en-2-olate?
The canonical SMILES for 3-butoxyprop-1-en-2-olate is C=C([O-])COCCCC.
What is the InChIKey of 3-butoxyprop-1-en-2-olate?
The InChIKey is XKHKFCJTAONCRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-9-6-7(2)8/h8H,2-6H2,1H3/p-1.
What are the key properties of 3-butoxyprop-1-en-2-olate?
3-butoxyprop-1-en-2-olate has a molecular weight of 129.18 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxyprop-1-en-2-olate is sourced from PubChem (CID 150634634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).