[(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate

C12H20O2 — CID 6441873

IUPAC[(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate
SMILESCC/C=C(/C)C(=O)OCC/C=C/CC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h6-7,9H,4-5,8,10H2,1-3H3/b7-6+,11-9-
InChIKeyRTISFZCHFHFOOK-FKTQTOOFSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds6

About [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate

[(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate (PubChem CID 6441873) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate
PubChem CID6441873
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate
SMILESCC/C=C(/C)C(=O)OCC/C=C/CC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h6-7,9H,4-5,8,10H2,1-3H3/b7-6+,11-9-
InChIKeyRTISFZCHFHFOOK-FKTQTOOFSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': '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

Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
2-Hexenyl propionate, (2E)-
CID 5352463
Ethyl trans-2-hexenoate
CID 5364778
Neryl propionate
CID 5365982
Isobutyl angelate
CID 5367807
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Geranyl propionate
CID 5355853
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Ethyl 2-octenoate, (2E)-
CID 5364399
Allyl tiglate
CID 5364729

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate?
The IUPAC name of [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate (CID 6441873) is [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate.
What is the SMILES notation for [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate?
The canonical SMILES for [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate is CC/C=C(/C)C(=O)OCC/C=C/CC.
What is the InChIKey of [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate?
The InChIKey is RTISFZCHFHFOOK-FKTQTOOFSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h6-7,9H,4-5,8,10H2,1-3H3/b7-6+,11-9-.
What are the key properties of [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate?
[(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] (Z)-2-methylpent-2-enoate is sourced from PubChem (CID 6441873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).