ethyl 8-(6-oxocyclohexen-1-yl)octanoate

C16H26O3 — CID 21403262

IUPACethyl 8-(6-oxocyclohexen-1-yl)octanoate
SMILESCCOC(=O)CCCCCCCC1=CCCCC1=O
InChIInChI=1S/C16H26O3/c1-2-19-16(18)13-7-5-3-4-6-10-14-11-8-9-12-15(14)17/h11H,2-10,12-13H2,1H3
InChIKeyVOLHQTMCCODCPW-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.96
Rot. Bonds9

About ethyl 8-(6-oxocyclohexen-1-yl)octanoate

ethyl 8-(6-oxocyclohexen-1-yl)octanoate (PubChem CID 21403262) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 8-(6-oxocyclohexen-1-yl)octanoate.

Molecular Properties

Compound Nameethyl 8-(6-oxocyclohexen-1-yl)octanoate
PubChem CID21403262
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 8-(6-oxocyclohexen-1-yl)octanoate
SMILESCCOC(=O)CCCCCCCC1=CCCCC1=O
InChIInChI=1S/C16H26O3/c1-2-19-16(18)13-7-5-3-4-6-10-14-11-8-9-12-15(14)17/h11H,2-10,12-13H2,1H3
InChIKeyVOLHQTMCCODCPW-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(6-oxocyclohexen-1-yl)methyl]propanedioate
CID 102375192
diethyl icosanedioate
CID 5058538
ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
CID 10592951
diethyl hexanedioate
CID 160747628
ethyl (E)-3-ethoxy-4-(6-oxocyclohexen-1-yl)but-2-enoate
CID 24978288
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
CID 4611331
ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
CID 175259403
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
CID 100941297
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(6-oxocyclohexen-1-yl)octanoate?
The IUPAC name of ethyl 8-(6-oxocyclohexen-1-yl)octanoate (CID 21403262) is ethyl 8-(6-oxocyclohexen-1-yl)octanoate.
What is the SMILES notation for ethyl 8-(6-oxocyclohexen-1-yl)octanoate?
The canonical SMILES for ethyl 8-(6-oxocyclohexen-1-yl)octanoate is CCOC(=O)CCCCCCCC1=CCCCC1=O.
What is the InChIKey of ethyl 8-(6-oxocyclohexen-1-yl)octanoate?
The InChIKey is VOLHQTMCCODCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-19-16(18)13-7-5-3-4-6-10-14-11-8-9-12-15(14)17/h11H,2-10,12-13H2,1H3.
What are the key properties of ethyl 8-(6-oxocyclohexen-1-yl)octanoate?
ethyl 8-(6-oxocyclohexen-1-yl)octanoate has a molecular weight of 266.38 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(6-oxocyclohexen-1-yl)octanoate is sourced from PubChem (CID 21403262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).