pentyl butanoate

C9H18O2 — CID 10890

IUPACpentyl butanoate
SMILESCCCCCOC(=O)CCC
InChIInChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
InChIKeyCFNJLPHOBMVMNS-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds6

About pentyl butanoate

pentyl butanoate (PubChem CID 10890) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is pentyl butanoate.

Molecular Properties

Compound Namepentyl butanoate
PubChem CID10890
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namepentyl butanoate
SMILESCCCCCOC(=O)CCC
InChIInChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
InChIKeyCFNJLPHOBMVMNS-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
butane;dodecyl butanoate
CID 91569021
4-butanoyloxybutyl heptanoate
CID 176849500
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
pentyl hexanoate
CID 10886
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688

Frequently Asked Questions

What is the IUPAC name of pentyl butanoate?
The IUPAC name of pentyl butanoate (CID 10890) is pentyl butanoate.
What is the SMILES notation for pentyl butanoate?
The canonical SMILES for pentyl butanoate is CCCCCOC(=O)CCC.
What is the InChIKey of pentyl butanoate?
The InChIKey is CFNJLPHOBMVMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3.
What are the key properties of pentyl butanoate?
pentyl butanoate has a molecular weight of 158.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl butanoate is sourced from PubChem (CID 10890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).