methyl 2-cyclohexylpenta-2,4-dienoate

C12H18O2 — CID 174490171

IUPACmethyl 2-cyclohexylpenta-2,4-dienoate
SMILESC=CC=C(C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H18O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h3,7,10H,1,4-6,8-9H2,2H3
InChIKeyHWSXJGZBPIMVJM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About methyl 2-cyclohexylpenta-2,4-dienoate

methyl 2-cyclohexylpenta-2,4-dienoate (PubChem CID 174490171) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-cyclohexylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-cyclohexylpenta-2,4-dienoate
PubChem CID174490171
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-cyclohexylpenta-2,4-dienoate
SMILESC=CC=C(C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H18O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h3,7,10H,1,4-6,8-9H2,2H3
InChIKeyHWSXJGZBPIMVJM-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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 2-cyclohexylpenta-2,4-dienoate?
The IUPAC name of methyl 2-cyclohexylpenta-2,4-dienoate (CID 174490171) is methyl 2-cyclohexylpenta-2,4-dienoate.
What is the SMILES notation for methyl 2-cyclohexylpenta-2,4-dienoate?
The canonical SMILES for methyl 2-cyclohexylpenta-2,4-dienoate is C=CC=C(C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexylpenta-2,4-dienoate?
The InChIKey is HWSXJGZBPIMVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h3,7,10H,1,4-6,8-9H2,2H3.
What are the key properties of methyl 2-cyclohexylpenta-2,4-dienoate?
methyl 2-cyclohexylpenta-2,4-dienoate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexylpenta-2,4-dienoate is sourced from PubChem (CID 174490171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).