benzyl 4-oxoheptanoate

C14H18O3 — CID 172815327

IUPACbenzyl 4-oxoheptanoate
SMILESCCCC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-6-13(15)9-10-14(16)17-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeySSRSWQDVPRFLOC-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.88
Rot. Bonds7

About benzyl 4-oxoheptanoate

benzyl 4-oxoheptanoate (PubChem CID 172815327) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl 4-oxoheptanoate.

Molecular Properties

Compound Namebenzyl 4-oxoheptanoate
PubChem CID172815327
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namebenzyl 4-oxoheptanoate
SMILESCCCC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-6-13(15)9-10-14(16)17-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeySSRSWQDVPRFLOC-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl butanoate;propanoic acid
CID 175271849
benzyl butanoate isocyanate
CID 22617239
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl heptadecanoate
CID 522569
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-O-amino 1-O-benzyl butanedioate
CID 54013080
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl 4-amino-5-oxooctanoate
CID 123170480
6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
CID 67715090
benzyl propanoate;hydrochloride
CID 140986165
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxoheptanoate?
The IUPAC name of benzyl 4-oxoheptanoate (CID 172815327) is benzyl 4-oxoheptanoate.
What is the SMILES notation for benzyl 4-oxoheptanoate?
The canonical SMILES for benzyl 4-oxoheptanoate is CCCC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxoheptanoate?
The InChIKey is SSRSWQDVPRFLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-6-13(15)9-10-14(16)17-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of benzyl 4-oxoheptanoate?
benzyl 4-oxoheptanoate has a molecular weight of 234.30 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxoheptanoate is sourced from PubChem (CID 172815327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).