[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate

C12H20O2 — CID 10976411

IUPAC[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
SMILESC/C=C/[C@@H](C)CC(=O)O[C@@H](C)/C=C/C
InChIInChI=1S/C12H20O2/c1-5-7-10(3)9-12(13)14-11(4)8-6-2/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6+/t10-,11+/m1/s1
InChIKeyQZQDYQRLSCOIBT-UKVHXTTHSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds5

About [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate

[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate (PubChem CID 10976411) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate.

Molecular Properties

Compound Name[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
PubChem CID10976411
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
SMILESC/C=C/[C@@H](C)CC(=O)O[C@@H](C)/C=C/C
InChIInChI=1S/C12H20O2/c1-5-7-10(3)9-12(13)14-11(4)8-6-2/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6+/t10-,11+/m1/s1
InChIKeyQZQDYQRLSCOIBT-UKVHXTTHSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylhex-4-enethioic S-acid
CID 57018176
[(E,2S)-pent-3-en-2-yl] propan-2-yl carbonate
CID 100943003
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
(5S)-5-methyloct-6-en-3-one
CID 91563956
pent-3-en-2-yl 2,2-dimethylpropanoate
CID 71349437
methyl 3-[[(E)-3-methylhex-4-enoyl]amino]propanoate
CID 141368718
[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
CID 101283081
7-methyldec-8-en-5-one
CID 71382182
[(Z)-pent-3-en-2-yl] hex-2-ynoate
CID 11435299
[(Z,2R)-pent-3-en-2-yl] hex-2-ynoate
CID 11148078
ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
CID 173166035
[(E,2R)-4-trimethylsilylbut-3-en-2-yl] propanoate
CID 15049400

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate?
The IUPAC name of [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate (CID 10976411) is [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate.
What is the SMILES notation for [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate?
The canonical SMILES for [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate is C/C=C/[C@@H](C)CC(=O)O[C@@H](C)/C=C/C.
What is the InChIKey of [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate?
The InChIKey is QZQDYQRLSCOIBT-UKVHXTTHSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-10(3)9-12(13)14-11(4)8-6-2/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6+/t10-,11+/m1/s1.
What are the key properties of [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate?
[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate is sourced from PubChem (CID 10976411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).