[(2E)-octa-2,7-dienyl] prop-2-enoate

C11H16O2 — CID 12861169

IUPAC[(2E)-octa-2,7-dienyl] prop-2-enoate
SMILESC=CCCC/C=C/COC(=O)C=C
InChIInChI=1S/C11H16O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-4,8-9H,1-2,5-7,10H2/b9-8+
InChIKeyJIRRUHKAQPDZFD-CMDGGOBGSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds7

About [(2E)-octa-2,7-dienyl] prop-2-enoate

[(2E)-octa-2,7-dienyl] prop-2-enoate (PubChem CID 12861169) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(2E)-octa-2,7-dienyl] prop-2-enoate.

Molecular Properties

Compound Name[(2E)-octa-2,7-dienyl] prop-2-enoate
PubChem CID12861169
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(2E)-octa-2,7-dienyl] prop-2-enoate
SMILESC=CCCC/C=C/COC(=O)C=C
InChIInChI=1S/C11H16O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-4,8-9H,1-2,5-7,10H2/b9-8+
InChIKeyJIRRUHKAQPDZFD-CMDGGOBGSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
bis(2-octa-2,7-dienoxyethyl) but-2-enedioate
CID 91193780
octa-2,7-dienyl butanoate
CID 154129368
methane;prop-2-enyl prop-2-enoate
CID 87568259
[(E)-20-prop-2-enoyloxyicos-10-enyl] prop-2-enoate
CID 101145209
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
dodeca-1,6,11-triene
CID 548864
octa-2,7-dienamide
CID 166513974
bis[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91701287
buta-1,3-diene;but-2-enyl prop-2-enoate;prop-2-enoic acid
CID 175280821

Frequently Asked Questions

What is the IUPAC name of [(2E)-octa-2,7-dienyl] prop-2-enoate?
The IUPAC name of [(2E)-octa-2,7-dienyl] prop-2-enoate (CID 12861169) is [(2E)-octa-2,7-dienyl] prop-2-enoate.
What is the SMILES notation for [(2E)-octa-2,7-dienyl] prop-2-enoate?
The canonical SMILES for [(2E)-octa-2,7-dienyl] prop-2-enoate is C=CCCC/C=C/COC(=O)C=C.
What is the InChIKey of [(2E)-octa-2,7-dienyl] prop-2-enoate?
The InChIKey is JIRRUHKAQPDZFD-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-4,8-9H,1-2,5-7,10H2/b9-8+.
What are the key properties of [(2E)-octa-2,7-dienyl] prop-2-enoate?
[(2E)-octa-2,7-dienyl] prop-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-octa-2,7-dienyl] prop-2-enoate is sourced from PubChem (CID 12861169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).