ethyl heptanoate

C9H18O2 — CID 7797

IUPACethyl heptanoate
SMILESCCCCCCC(=O)OCC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
InChIKeyTVQGDYNRXLTQAP-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds6

About ethyl heptanoate

ethyl heptanoate (PubChem CID 7797) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethyl heptanoate.

Molecular Properties

Compound Nameethyl heptanoate
PubChem CID7797
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethyl heptanoate
SMILESCCCCCCC(=O)OCC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
InChIKeyTVQGDYNRXLTQAP-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

Isopropyl Myristate
CID 8042
Ethyl hexanoate
CID 31265
Gamma-Decalactone
CID 12813
Methyl Palmitate
CID 8181
Gamma-Nonalactone
CID 7710
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Gamma-undecalactone
CID 7714
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284

Frequently Asked Questions

What is the IUPAC name of ethyl heptanoate?
The IUPAC name of ethyl heptanoate (CID 7797) is ethyl heptanoate.
What is the SMILES notation for ethyl heptanoate?
The canonical SMILES for ethyl heptanoate is CCCCCCC(=O)OCC.
What is the InChIKey of ethyl heptanoate?
The InChIKey is TVQGDYNRXLTQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl heptanoate?
ethyl heptanoate 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 ethyl heptanoate is sourced from PubChem (CID 7797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).