methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate

C12H16O2 — CID 143932184

IUPACmethyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
SMILESCOC(=O)/C=C/CCC1=CC=CCC1
InChIInChI=1S/C12H16O2/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11/h2-3,6-7,10H,4-5,8-9H2,1H3/b10-6+
InChIKeyJUTXREAQOOTJID-UXBLZVDNSA-N
MW192.26 g/mol
LogP2.77
Rot. Bonds4

About methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate

methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate (PubChem CID 143932184) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
PubChem CID143932184
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
SMILESCOC(=O)/C=C/CCC1=CC=CCC1
InChIInChI=1S/C12H16O2/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11/h2-3,6-7,10H,4-5,8-9H2,1H3/b10-6+
InChIKeyJUTXREAQOOTJID-UXBLZVDNSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium
CID 16751141
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-hept-2-enoate
CID 5368087
methyl 6-oxohept-2-enoate
CID 71404113
methyl hex-2-enoate;zinc
CID 173338317
(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
CID 134607418
2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide
CID 123897249
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (Z)-5-(dimethylamino)pent-2-enoate
CID 117272420

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate?
The IUPAC name of methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate (CID 143932184) is methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate?
The canonical SMILES for methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate is COC(=O)/C=C/CCC1=CC=CCC1.
What is the InChIKey of methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate?
The InChIKey is JUTXREAQOOTJID-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H16O2/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11/h2-3,6-7,10H,4-5,8-9H2,1H3/b10-6+.
What are the key properties of methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate?
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate has a molecular weight of 192.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate is sourced from PubChem (CID 143932184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).