acetic acid;tert-butyl 5-oxoheptanoate

C13H24O5 — CID 91473656

IUPACacetic acid;tert-butyl 5-oxoheptanoate
SMILESCC(=O)O.CCC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3.C2H4O2/c1-5-9(12)7-6-8-10(13)14-11(2,3)4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4)
InChIKeyCCUBGJDFIAFFNV-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.57
Rot. Bonds5

About acetic acid;tert-butyl 5-oxoheptanoate

acetic acid;tert-butyl 5-oxoheptanoate (PubChem CID 91473656) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is acetic acid;tert-butyl 5-oxoheptanoate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 5-oxoheptanoate
PubChem CID91473656
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameacetic acid;tert-butyl 5-oxoheptanoate
SMILESCC(=O)O.CCC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3.C2H4O2/c1-5-9(12)7-6-8-10(13)14-11(2,3)4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4)
InChIKeyCCUBGJDFIAFFNV-UHFFFAOYSA-N
XLogP2.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl 6-oxotetradecanoate
CID 134901927
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl octanoate;oxalic acid
CID 175523196
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
CID 89305747
CID 89305747

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 5-oxoheptanoate?
The IUPAC name of acetic acid;tert-butyl 5-oxoheptanoate (CID 91473656) is acetic acid;tert-butyl 5-oxoheptanoate.
What is the SMILES notation for acetic acid;tert-butyl 5-oxoheptanoate?
The canonical SMILES for acetic acid;tert-butyl 5-oxoheptanoate is CC(=O)O.CCC(=O)CCCC(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl 5-oxoheptanoate?
The InChIKey is CCUBGJDFIAFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C2H4O2/c1-5-9(12)7-6-8-10(13)14-11(2,3)4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 5-oxoheptanoate?
acetic acid;tert-butyl 5-oxoheptanoate has a molecular weight of 260.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 5-oxoheptanoate is sourced from PubChem (CID 91473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).