hex-2-enyl hex-3-enoate

C12H20O2 — CID 71346528

IUPAChex-2-enyl hex-3-enoate
SMILESCCC=CCC(=O)OCC=CCCC
InChIInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyJNQWJWVBGRTRTA-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About hex-2-enyl hex-3-enoate

hex-2-enyl hex-3-enoate (PubChem CID 71346528) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is hex-2-enyl hex-3-enoate.

Molecular Properties

Compound Namehex-2-enyl hex-3-enoate
PubChem CID71346528
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namehex-2-enyl hex-3-enoate
SMILESCCC=CCC(=O)OCC=CCCC
InChIInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyJNQWJWVBGRTRTA-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
ethyl hept-3-enoate
CID 533698
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
bis(nona-2,6-dienyl) butanedioate
CID 172814579
[(Z)-pent-2-enyl] pentanoate
CID 5367937
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
CID 58337417
methyl (3E,6E)-deca-3,6-dienoate
CID 18319379

Frequently Asked Questions

What is the IUPAC name of hex-2-enyl hex-3-enoate?
The IUPAC name of hex-2-enyl hex-3-enoate (CID 71346528) is hex-2-enyl hex-3-enoate.
What is the SMILES notation for hex-2-enyl hex-3-enoate?
The canonical SMILES for hex-2-enyl hex-3-enoate is CCC=CCC(=O)OCC=CCCC.
What is the InChIKey of hex-2-enyl hex-3-enoate?
The InChIKey is JNQWJWVBGRTRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of hex-2-enyl hex-3-enoate?
hex-2-enyl hex-3-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enyl hex-3-enoate is sourced from PubChem (CID 71346528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).