ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate

C17H26O3 — CID 10107611

IUPACethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](C(=O)CCCC(=O)OCC)C1
InChIInChI=1S/C17H26O3/c1-5-20-17(19)8-6-7-16(18)15-11-14(12(2)3)10-9-13(15)4/h9,14-15H,2,5-8,10-11H2,1,3-4H3/t14-,15-/m0/s1
InChIKeyXBTKFQJGQDMFDF-GJZGRUSLSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds7

About ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate

ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate (PubChem CID 10107611) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate
PubChem CID10107611
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](C(=O)CCCC(=O)OCC)C1
InChIInChI=1S/C17H26O3/c1-5-20-17(19)8-6-7-16(18)15-11-14(12(2)3)10-9-13(15)4/h9,14-15H,2,5-8,10-11H2,1,3-4H3/t14-,15-/m0/s1
InChIKeyXBTKFQJGQDMFDF-GJZGRUSLSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate (CID 10107611) is ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate is C=C(C)[C@H]1CC=C(C)[C@@H](C(=O)CCCC(=O)OCC)C1.
What is the InChIKey of ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate?
The InChIKey is XBTKFQJGQDMFDF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-20-17(19)8-6-7-16(18)15-11-14(12(2)3)10-9-13(15)4/h9,14-15H,2,5-8,10-11H2,1,3-4H3/t14-,15-/m0/s1.
What are the key properties of ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate?
ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-oxopentanoate is sourced from PubChem (CID 10107611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).