ethyl hept-6-enoate

C9H16O2 — CID 560341

IUPACethyl hept-6-enoate
SMILESC=CCCCCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKeyFTJATNSAFIFEDU-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds6

About ethyl hept-6-enoate

ethyl hept-6-enoate (PubChem CID 560341) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl hept-6-enoate.

Molecular Properties

Compound Nameethyl hept-6-enoate
PubChem CID560341
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl hept-6-enoate
SMILESC=CCCCCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKeyFTJATNSAFIFEDU-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl 3-oxodec-9-enoate
CID 10036105
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 3-pent-4-enoxypropanoate
CID 79113239
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
CID 171042765
diethyl hexanedioate
CID 160747628
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
but-3-enyl hept-6-enoate
CID 86101121
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
hexyl oct-7-enoate
CID 91748282
heptyl hept-6-enoate
CID 129220829

Frequently Asked Questions

What is the IUPAC name of ethyl hept-6-enoate?
The IUPAC name of ethyl hept-6-enoate (CID 560341) is ethyl hept-6-enoate.
What is the SMILES notation for ethyl hept-6-enoate?
The canonical SMILES for ethyl hept-6-enoate is C=CCCCCC(=O)OCC.
What is the InChIKey of ethyl hept-6-enoate?
The InChIKey is FTJATNSAFIFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl hept-6-enoate?
ethyl hept-6-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hept-6-enoate is sourced from PubChem (CID 560341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).