ethyl 7-(2-oxocyclohexyl)hept-2-ynoate

C15H22O3 — CID 11622945

IUPACethyl 7-(2-oxocyclohexyl)hept-2-ynoate
SMILESCCOC(=O)C#CCCCCC1CCCCC1=O
InChIInChI=1S/C15H22O3/c1-2-18-15(17)12-6-4-3-5-9-13-10-7-8-11-14(13)16/h13H,2-5,7-11H2,1H3
InChIKeyVPCUKKBQMIBZEO-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds5

About ethyl 7-(2-oxocyclohexyl)hept-2-ynoate

ethyl 7-(2-oxocyclohexyl)hept-2-ynoate (PubChem CID 11622945) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 7-(2-oxocyclohexyl)hept-2-ynoate.

Molecular Properties

Compound Nameethyl 7-(2-oxocyclohexyl)hept-2-ynoate
PubChem CID11622945
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 7-(2-oxocyclohexyl)hept-2-ynoate
SMILESCCOC(=O)C#CCCCCC1CCCCC1=O
InChIInChI=1S/C15H22O3/c1-2-18-15(17)12-6-4-3-5-9-13-10-7-8-11-14(13)16/h13H,2-5,7-11H2,1H3
InChIKeyVPCUKKBQMIBZEO-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.87
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_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-pentylcyclohexan-1-one
CID 86310435
3-(2-oxocyclohexyl)propyl acetate
CID 12573722
2-nonylcyclododecan-1-one
CID 14296722
formic acid;2-pentylcyclohexan-1-one
CID 174877274
2-butylcyclohexan-1-one;ethene
CID 174843360
2-[(1S)-2-oxocyclohexyl]ethyl acetate
CID 20637814
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
5-(2-oxocyclopentyl)pentyl acetate
CID 13131530
2-(3-ethoxypropyl)cyclopentan-1-one
CID 65180867
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
2-(4-bromobutyl)cyclohexan-1-one
CID 12628235
2-decylcyclopentan-1-one
CID 12823821

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-oxocyclohexyl)hept-2-ynoate?
The IUPAC name of ethyl 7-(2-oxocyclohexyl)hept-2-ynoate (CID 11622945) is ethyl 7-(2-oxocyclohexyl)hept-2-ynoate.
What is the SMILES notation for ethyl 7-(2-oxocyclohexyl)hept-2-ynoate?
The canonical SMILES for ethyl 7-(2-oxocyclohexyl)hept-2-ynoate is CCOC(=O)C#CCCCCC1CCCCC1=O.
What is the InChIKey of ethyl 7-(2-oxocyclohexyl)hept-2-ynoate?
The InChIKey is VPCUKKBQMIBZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-18-15(17)12-6-4-3-5-9-13-10-7-8-11-14(13)16/h13H,2-5,7-11H2,1H3.
What are the key properties of ethyl 7-(2-oxocyclohexyl)hept-2-ynoate?
ethyl 7-(2-oxocyclohexyl)hept-2-ynoate has a molecular weight of 250.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-oxocyclohexyl)hept-2-ynoate is sourced from PubChem (CID 11622945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).