butyl 2,2-dipropoxyacetate

C12H24O4 — CID 139936531

IUPACbutyl 2,2-dipropoxyacetate
SMILESCCCCOC(=O)C(OCCC)OCCC
InChIInChI=1S/C12H24O4/c1-4-7-10-14-11(13)12(15-8-5-2)16-9-6-3/h12H,4-10H2,1-3H3
InChIKeyRHBYNOVLEXBONX-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.51
Rot. Bonds10

About butyl 2,2-dipropoxyacetate

butyl 2,2-dipropoxyacetate (PubChem CID 139936531) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is butyl 2,2-dipropoxyacetate.

Molecular Properties

Compound Namebutyl 2,2-dipropoxyacetate
PubChem CID139936531
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namebutyl 2,2-dipropoxyacetate
SMILESCCCCOC(=O)C(OCCC)OCCC
InChIInChI=1S/C12H24O4/c1-4-7-10-14-11(13)12(15-8-5-2)16-9-6-3/h12H,4-10H2,1-3H3
InChIKeyRHBYNOVLEXBONX-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2,2-dipropoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-butylhexanoate;stannane
CID 172996715
1,1-dibutoxypentane-2,4-dione
CID 57169461
butyl acetate;titanium
CID 175378743
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
propyl 2-ethoxy-2-methoxyacetate
CID 139936525

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dipropoxyacetate?
The IUPAC name of butyl 2,2-dipropoxyacetate (CID 139936531) is butyl 2,2-dipropoxyacetate.
What is the SMILES notation for butyl 2,2-dipropoxyacetate?
The canonical SMILES for butyl 2,2-dipropoxyacetate is CCCCOC(=O)C(OCCC)OCCC.
What is the InChIKey of butyl 2,2-dipropoxyacetate?
The InChIKey is RHBYNOVLEXBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-4-7-10-14-11(13)12(15-8-5-2)16-9-6-3/h12H,4-10H2,1-3H3.
What are the key properties of butyl 2,2-dipropoxyacetate?
butyl 2,2-dipropoxyacetate has a molecular weight of 232.32 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dipropoxyacetate is sourced from PubChem (CID 139936531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).