hexan-3-yl 3-oxobutanoate

C10H18O3 — CID 54331619

IUPAChexan-3-yl 3-oxobutanoate
SMILESCCCC(CC)OC(=O)CC(C)=O
InChIInChI=1S/C10H18O3/c1-4-6-9(5-2)13-10(12)7-8(3)11/h9H,4-7H2,1-3H3
InChIKeySYTBUVNFSLNHSG-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds6

About hexan-3-yl 3-oxobutanoate

hexan-3-yl 3-oxobutanoate (PubChem CID 54331619) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is hexan-3-yl 3-oxobutanoate.

Molecular Properties

Compound Namehexan-3-yl 3-oxobutanoate
PubChem CID54331619
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namehexan-3-yl 3-oxobutanoate
SMILESCCCC(CC)OC(=O)CC(C)=O
InChIInChI=1S/C10H18O3/c1-4-6-9(5-2)13-10(12)7-8(3)11/h9H,4-7H2,1-3H3
InChIKeySYTBUVNFSLNHSG-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Acetoacetate
CID 8868
2-Pentyl butanoate
CID 43263
Butyl acetoacetate
CID 11576
Isopropyl acetoacetate
CID 68329
Cyclohexyl acetoacetate
CID 23376
Amyl Acetoacetate
CID 138786
1-Methylpentyl butanoate
CID 243670
Hexyl acetoacetate
CID 83577
Propyl acetoacetate
CID 74507
Butane-1,4-diyl diacetoacetate
CID 83049
sec-Butyl acetoacetate
CID 139498
Octyl acetoacetate
CID 85418

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 3-oxobutanoate?
The IUPAC name of hexan-3-yl 3-oxobutanoate (CID 54331619) is hexan-3-yl 3-oxobutanoate.
What is the SMILES notation for hexan-3-yl 3-oxobutanoate?
The canonical SMILES for hexan-3-yl 3-oxobutanoate is CCCC(CC)OC(=O)CC(C)=O.
What is the InChIKey of hexan-3-yl 3-oxobutanoate?
The InChIKey is SYTBUVNFSLNHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-9(5-2)13-10(12)7-8(3)11/h9H,4-7H2,1-3H3.
What are the key properties of hexan-3-yl 3-oxobutanoate?
hexan-3-yl 3-oxobutanoate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 3-oxobutanoate is sourced from PubChem (CID 54331619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).