5-oxopentyl pentanoate

C10H18O3 — CID 172587572

IUPAC5-oxopentyl pentanoate
SMILESCCCCC(=O)OCCCCC=O
InChIInChI=1S/C10H18O3/c1-2-3-7-10(12)13-9-6-4-5-8-11/h8H,2-7,9H2,1H3
InChIKeyNCWTVBQXZXSZJF-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds8

About 5-oxopentyl pentanoate

5-oxopentyl pentanoate (PubChem CID 172587572) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 5-oxopentyl pentanoate.

Molecular Properties

Compound Name5-oxopentyl pentanoate
PubChem CID172587572
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name5-oxopentyl pentanoate
SMILESCCCCC(=O)OCCCCC=O
InChIInChI=1S/C10H18O3/c1-2-3-7-10(12)13-9-6-4-5-8-11/h8H,2-7,9H2,1H3
InChIKeyNCWTVBQXZXSZJF-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-oxopentyl butanoate
CID 54119042
nonyl pentanoate
CID 568602
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of 5-oxopentyl pentanoate?
The IUPAC name of 5-oxopentyl pentanoate (CID 172587572) is 5-oxopentyl pentanoate.
What is the SMILES notation for 5-oxopentyl pentanoate?
The canonical SMILES for 5-oxopentyl pentanoate is CCCCC(=O)OCCCCC=O.
What is the InChIKey of 5-oxopentyl pentanoate?
The InChIKey is NCWTVBQXZXSZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-7-10(12)13-9-6-4-5-8-11/h8H,2-7,9H2,1H3.
What are the key properties of 5-oxopentyl pentanoate?
5-oxopentyl pentanoate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopentyl pentanoate is sourced from PubChem (CID 172587572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).