pentyl propanoate

C8H16O2 — CID 12217

IUPACpentyl propanoate
SMILESCCCCCOC(=O)CC
InChIInChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
InChIKeyTWSRVQVEYJNFKQ-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.13
Rot. Bonds5

About pentyl propanoate

pentyl propanoate (PubChem CID 12217) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is pentyl propanoate.

Molecular Properties

Compound Namepentyl propanoate
PubChem CID12217
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namepentyl propanoate
SMILESCCCCCOC(=O)CC
InChIInChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
InChIKeyTWSRVQVEYJNFKQ-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.13
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

Butyl propionate
CID 11529
Amyl Acetate
CID 12348
Hexyl acetate
CID 8908
Hexyl isobutyrate
CID 16872
Butyl butyrate
CID 7983
Hexyl butyrate
CID 17525
Hexyl propionate
CID 88454
Amyl butyrate
CID 10890
Butyl isobutyrate
CID 7353
Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Ethyl valerate
CID 10882
Butyl valerate
CID 61137

Frequently Asked Questions

What is the IUPAC name of pentyl propanoate?
The IUPAC name of pentyl propanoate (CID 12217) is pentyl propanoate.
What is the SMILES notation for pentyl propanoate?
The canonical SMILES for pentyl propanoate is CCCCCOC(=O)CC.
What is the InChIKey of pentyl propanoate?
The InChIKey is TWSRVQVEYJNFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3.
What are the key properties of pentyl propanoate?
pentyl propanoate has a molecular weight of 144.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl propanoate is sourced from PubChem (CID 12217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).