2,2-dibutoxyethyl 3-oxobutanoate;gallane

C14H29GaO5 — CID 173113386

IUPAC2,2-dibutoxyethyl 3-oxobutanoate;gallane
SMILESCCCCOC(COC(=O)CC(C)=O)OCCCC.[GaH3]
InChIInChI=1S/C14H26O5.Ga.3H/c1-4-6-8-17-14(18-9-7-5-2)11-19-13(16)10-12(3)15;;;;/h14H,4-11H2,1-3H3;;;;
InChIKeyIROKLPLTIGHLOE-UHFFFAOYSA-N
MW347.10 g/mol
LogP1.28
Rot. Bonds12

About 2,2-dibutoxyethyl 3-oxobutanoate;gallane

2,2-dibutoxyethyl 3-oxobutanoate;gallane (PubChem CID 173113386) has the molecular formula C14H29GaO5 and a molecular weight of 347.10 g/mol. Its IUPAC name is 2,2-dibutoxyethyl 3-oxobutanoate;gallane.

Molecular Properties

Compound Name2,2-dibutoxyethyl 3-oxobutanoate;gallane
PubChem CID173113386
Molecular FormulaC14H29GaO5
Molecular Weight347.10 g/mol
Exact Mass346.13
IUPAC Name2,2-dibutoxyethyl 3-oxobutanoate;gallane
SMILESCCCCOC(COC(=O)CC(C)=O)OCCCC.[GaH3]
InChIInChI=1S/C14H26O5.Ga.3H/c1-4-6-8-17-14(18-9-7-5-2)11-19-13(16)10-12(3)15;;;;/h14H,4-11H2,1-3H3;;;;
InChIKeyIROKLPLTIGHLOE-UHFFFAOYSA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.10
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
tetradecyl 3-oxobutanoate
CID 3018053
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
3,5-dimethyldodecyl 3-oxobutanoate
CID 174762891
ethyl 3,3-dibutoxypropanoate
CID 14297450
1,1-dibutoxypentane-2,4-dione
CID 57169461
CID 157257666
CID 157257666
9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 141254740
1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate
CID 91692830
bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
CID 57217693
1-butoxypropyl methyl carbonate
CID 87247964

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutoxyethyl 3-oxobutanoate;gallane?
The IUPAC name of 2,2-dibutoxyethyl 3-oxobutanoate;gallane (CID 173113386) is 2,2-dibutoxyethyl 3-oxobutanoate;gallane.
What is the SMILES notation for 2,2-dibutoxyethyl 3-oxobutanoate;gallane?
The canonical SMILES for 2,2-dibutoxyethyl 3-oxobutanoate;gallane is CCCCOC(COC(=O)CC(C)=O)OCCCC.[GaH3].
What is the InChIKey of 2,2-dibutoxyethyl 3-oxobutanoate;gallane?
The InChIKey is IROKLPLTIGHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5.Ga.3H/c1-4-6-8-17-14(18-9-7-5-2)11-19-13(16)10-12(3)15;;;;/h14H,4-11H2,1-3H3;;;;.
What are the key properties of 2,2-dibutoxyethyl 3-oxobutanoate;gallane?
2,2-dibutoxyethyl 3-oxobutanoate;gallane has a molecular weight of 347.10 g/mol, XLogP of 1.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutoxyethyl 3-oxobutanoate;gallane is sourced from PubChem (CID 173113386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).