butanoyl butanoate;1-chloropentane

C13H25ClO3 — CID 174886671

IUPACbutanoyl butanoate;1-chloropentane
SMILESCCCC(=O)OC(=O)CCC.CCCCCCl
InChIInChI=1S/C8H14O3.C5H11Cl/c1-3-5-7(9)11-8(10)6-4-2;1-2-3-4-5-6/h3-6H2,1-2H3;2-5H2,1H3
InChIKeyGYHVUMKHOWYETK-UHFFFAOYSA-N
MW264.79 g/mol
LogP4.07
Rot. Bonds7

About butanoyl butanoate;1-chloropentane

butanoyl butanoate;1-chloropentane (PubChem CID 174886671) has the molecular formula C13H25ClO3 and a molecular weight of 264.79 g/mol. Its IUPAC name is butanoyl butanoate;1-chloropentane.

Molecular Properties

Compound Namebutanoyl butanoate;1-chloropentane
PubChem CID174886671
Molecular FormulaC13H25ClO3
Molecular Weight264.79 g/mol
Exact Mass264.15
IUPAC Namebutanoyl butanoate;1-chloropentane
SMILESCCCC(=O)OC(=O)CCC.CCCCCCl
InChIInChI=1S/C8H14O3.C5H11Cl/c1-3-5-7(9)11-8(10)6-4-2;1-2-3-4-5-6/h3-6H2,1-2H3;2-5H2,1H3
InChIKeyGYHVUMKHOWYETK-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.79
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutanoyl butanedioate
CID 88643975
acetyl acetate;1-chloropentane
CID 174369574
pentadecanoyl hexadecanoate
CID 87499774
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
sodium;butanoyl butanoate;hydride
CID 173362700
1-chloropentane;propan-2-one
CID 174417344
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of butanoyl butanoate;1-chloropentane?
The IUPAC name of butanoyl butanoate;1-chloropentane (CID 174886671) is butanoyl butanoate;1-chloropentane.
What is the SMILES notation for butanoyl butanoate;1-chloropentane?
The canonical SMILES for butanoyl butanoate;1-chloropentane is CCCC(=O)OC(=O)CCC.CCCCCCl.
What is the InChIKey of butanoyl butanoate;1-chloropentane?
The InChIKey is GYHVUMKHOWYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C5H11Cl/c1-3-5-7(9)11-8(10)6-4-2;1-2-3-4-5-6/h3-6H2,1-2H3;2-5H2,1H3.
What are the key properties of butanoyl butanoate;1-chloropentane?
butanoyl butanoate;1-chloropentane has a molecular weight of 264.79 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl butanoate;1-chloropentane is sourced from PubChem (CID 174886671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).