1,1-dibutoxypentane-2,4-dione

C13H24O4 — CID 57169461

IUPAC1,1-dibutoxypentane-2,4-dione
SMILESCCCCOC(OCCCC)C(=O)CC(C)=O
InChIInChI=1S/C13H24O4/c1-4-6-8-16-13(17-9-7-5-2)12(15)10-11(3)14/h13H,4-10H2,1-3H3
InChIKeyWEDPMEPHGROMHB-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.49
Rot. Bonds11

About 1,1-dibutoxypentane-2,4-dione

1,1-dibutoxypentane-2,4-dione (PubChem CID 57169461) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1,1-dibutoxypentane-2,4-dione.

Molecular Properties

Compound Name1,1-dibutoxypentane-2,4-dione
PubChem CID57169461
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1,1-dibutoxypentane-2,4-dione
SMILESCCCCOC(OCCCC)C(=O)CC(C)=O
InChIInChI=1S/C13H24O4/c1-4-6-8-16-13(17-9-7-5-2)12(15)10-11(3)14/h13H,4-10H2,1-3H3
InChIKeyWEDPMEPHGROMHB-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1,1-dibutoxypentane-2,4-dione 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

1,1,3,3-tetrabutoxypropan-2-one
CID 546234
butyl 2,2-dipropoxyacetate
CID 139936531
2,2-dibutoxyethyl 3-oxobutanoate;gallane
CID 173113386
2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid
CID 173046778
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
pentane;pentane-2,4-dione
CID 91463121
butyl 2-acetyl-3-oxobutanoate
CID 4571459
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
CID 54507441
N-(dibutoxymethyl)-2-methylprop-2-enamide
CID 91873110
4-pentoxypentan-2-one
CID 64698356
ethyl 2-butoxy-3-oxobutanoate
CID 87813852

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxypentane-2,4-dione?
The IUPAC name of 1,1-dibutoxypentane-2,4-dione (CID 57169461) is 1,1-dibutoxypentane-2,4-dione.
What is the SMILES notation for 1,1-dibutoxypentane-2,4-dione?
The canonical SMILES for 1,1-dibutoxypentane-2,4-dione is CCCCOC(OCCCC)C(=O)CC(C)=O.
What is the InChIKey of 1,1-dibutoxypentane-2,4-dione?
The InChIKey is WEDPMEPHGROMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-6-8-16-13(17-9-7-5-2)12(15)10-11(3)14/h13H,4-10H2,1-3H3.
What are the key properties of 1,1-dibutoxypentane-2,4-dione?
1,1-dibutoxypentane-2,4-dione has a molecular weight of 244.33 g/mol, XLogP of 2.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxypentane-2,4-dione is sourced from PubChem (CID 57169461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).