ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate

C15H22O3 — CID 11414035

IUPACethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
SMILESC=C1CCC(=O)[C@H](CCCC(=C)C(=O)OCC)C1
InChIInChI=1S/C15H22O3/c1-4-18-15(17)12(3)6-5-7-13-10-11(2)8-9-14(13)16/h13H,2-10H2,1H3/t13-/m1/s1
InChIKeyKHDAJRCRVWBJJL-CYBMUJFWSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate

ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate (PubChem CID 11414035) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
PubChem CID11414035
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
SMILESC=C1CCC(=O)[C@H](CCCC(=C)C(=O)OCC)C1
InChIInChI=1S/C15H22O3/c1-4-18-15(17)12(3)6-5-7-13-10-11(2)8-9-14(13)16/h13H,2-10H2,1H3/t13-/m1/s1
InChIKeyKHDAJRCRVWBJJL-CYBMUJFWSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate?
The IUPAC name of ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate (CID 11414035) is ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate.
What is the SMILES notation for ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate?
The canonical SMILES for ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate is C=C1CCC(=O)[C@H](CCCC(=C)C(=O)OCC)C1.
What is the InChIKey of ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate?
The InChIKey is KHDAJRCRVWBJJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-18-15(17)12(3)6-5-7-13-10-11(2)8-9-14(13)16/h13H,2-10H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate?
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate is sourced from PubChem (CID 11414035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).