ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate

C17H26O2 — CID 5383971

IUPACethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h8-10,12,15H,6-7,11H2,1-5H3/b10-9+,13-12+
InChIKeyBQPUJVCOJQFLBQ-OKLKQMLOSA-N
MW262.39 g/mol
LogP4.43
Rot. Bonds4

About ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate

ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate (PubChem CID 5383971) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate
PubChem CID5383971
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h8-10,12,15H,6-7,11H2,1-5H3/b10-9+,13-12+
InChIKeyBQPUJVCOJQFLBQ-OKLKQMLOSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate (CID 5383971) is ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate?
The InChIKey is BQPUJVCOJQFLBQ-OKLKQMLOSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h8-10,12,15H,6-7,11H2,1-5H3/b10-9+,13-12+.
What are the key properties of ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate?
ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate has a molecular weight of 262.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienoate is sourced from PubChem (CID 5383971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).