methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate

C16H24O2 — CID 10988648

IUPACmethyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H24O2/c1-16(2,3)14-11-9-13(10-12-14)7-5-6-8-15(17)18-4/h5-9,14H,10-12H2,1-4H3/b7-5+,8-6+
InChIKeyKINBTKAQHPYMQX-KQQUZDAGSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds3

About methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate

methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate (PubChem CID 10988648) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate
PubChem CID10988648
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H24O2/c1-16(2,3)14-11-9-13(10-12-14)7-5-6-8-15(17)18-4/h5-9,14H,10-12H2,1-4H3/b7-5+,8-6+
InChIKeyKINBTKAQHPYMQX-KQQUZDAGSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate (CID 10988648) is methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate is COC(=O)/C=C/C=C/C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate?
The InChIKey is KINBTKAQHPYMQX-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H24O2/c1-16(2,3)14-11-9-13(10-12-14)7-5-6-8-15(17)18-4/h5-9,14H,10-12H2,1-4H3/b7-5+,8-6+.
What are the key properties of methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate?
methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate has a molecular weight of 248.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(4-tert-butylcyclohexen-1-yl)penta-2,4-dienoate is sourced from PubChem (CID 10988648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).