[(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate

C13H20O2 — CID 134205628

IUPAC[(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate
SMILESC/C=C/C=C/CCOC(=O)C/C=C\CC
InChIInChI=1S/C13H20O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3,5-9H,4,10-12H2,1-2H3/b5-3+,8-7+,9-6-
InChIKeyBSFNURNWLZXNJQ-FKRFUGTGSA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds7

About [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate

[(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate (PubChem CID 134205628) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate.

Molecular Properties

Compound Name[(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate
PubChem CID134205628
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate
SMILESC/C=C/C=C/CCOC(=O)C/C=C\CC
InChIInChI=1S/C13H20O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3,5-9H,4,10-12H2,1-2H3/b5-3+,8-7+,9-6-
InChIKeyBSFNURNWLZXNJQ-FKRFUGTGSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(hex-3-enyl) propanedioate
CID 54313444
2-cyclopropylethyl hex-3-enoate
CID 67151330
undec-10-enyl (E)-hex-3-enoate
CID 10801740
dec-9-enyl (E)-hex-3-enoate
CID 10706003
[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
hex-2-enyl hex-3-enoate
CID 71346528
ethyl (8E,10E)-dodeca-6,8,10-trienoate
CID 135026135
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate?
The IUPAC name of [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate (CID 134205628) is [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate.
What is the SMILES notation for [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate?
The canonical SMILES for [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate is C/C=C/C=C/CCOC(=O)C/C=C\CC.
What is the InChIKey of [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate?
The InChIKey is BSFNURNWLZXNJQ-FKRFUGTGSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3,5-9H,4,10-12H2,1-2H3/b5-3+,8-7+,9-6-.
What are the key properties of [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate?
[(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-hepta-3,5-dienyl] (Z)-hex-3-enoate is sourced from PubChem (CID 134205628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).