propyl hexanoate

C9H18O2 — CID 12293

IUPACpropyl hexanoate
SMILESCCCCCC(=O)OCCC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKeyHTUIWRWYYVBCFT-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds6

About propyl hexanoate

propyl hexanoate (PubChem CID 12293) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is propyl hexanoate.

Molecular Properties

Compound Namepropyl hexanoate
PubChem CID12293
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namepropyl hexanoate
SMILESCCCCCC(=O)OCCC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKeyHTUIWRWYYVBCFT-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

Dimethyladipate
CID 12329
Ethyl hexanoate
CID 31265
Hexyl acetate
CID 8908
Methyl hexanoate
CID 7824
Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049
Ethyl Dodecanoate
CID 7800
epsilon-CAPROLACTONE
CID 10401
Hexyl Octanoate
CID 14228
Hexyl isobutyrate
CID 16872
Heptyl butyrate
CID 62592
Methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of propyl hexanoate?
The IUPAC name of propyl hexanoate (CID 12293) is propyl hexanoate.
What is the SMILES notation for propyl hexanoate?
The canonical SMILES for propyl hexanoate is CCCCCC(=O)OCCC.
What is the InChIKey of propyl hexanoate?
The InChIKey is HTUIWRWYYVBCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3.
What are the key properties of propyl hexanoate?
propyl hexanoate 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 propyl hexanoate is sourced from PubChem (CID 12293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).