ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate

C14H22O3 — CID 15851145

IUPACethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1CCCC(=O)C1
InChIInChI=1S/C14H22O3/c1-2-17-14(16)10-5-3-4-7-12-8-6-9-13(15)11-12/h5,10,12H,2-4,6-9,11H2,1H3/b10-5+
InChIKeyWFTRRZDRIFITTK-BJMVGYQFSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds6

About ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate

ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate (PubChem CID 15851145) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate
PubChem CID15851145
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1CCCC(=O)C1
InChIInChI=1S/C14H22O3/c1-2-17-14(16)10-5-3-4-7-12-8-6-9-13(15)11-12/h5,10,12H,2-4,6-9,11H2,1H3/b10-5+
InChIKeyWFTRRZDRIFITTK-BJMVGYQFSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate
CID 15054091
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
CID 14908349
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
3-hept-6-enylcyclohexan-1-one
CID 107010436
3-(3-methoxypropyl)cycloheptan-1-one
CID 64503860
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl tridec-2-enoate
CID 54010960
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate?
The IUPAC name of ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate (CID 15851145) is ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate?
The canonical SMILES for ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate is CCOC(=O)/C=C/CCCC1CCCC(=O)C1.
What is the InChIKey of ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate?
The InChIKey is WFTRRZDRIFITTK-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-17-14(16)10-5-3-4-7-12-8-6-9-13(15)11-12/h5,10,12H,2-4,6-9,11H2,1H3/b10-5+.
What are the key properties of ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate?
ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate is sourced from PubChem (CID 15851145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).