propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate

C13H22O3 — CID 11020594

IUPACpropan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate
SMILESC/C=C(\OC/C=C/CCC)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-5-7-8-9-10-15-12(6-2)13(14)16-11(3)4/h6,8-9,11H,5,7,10H2,1-4H3/b9-8+,12-6-
InChIKeyBPIFUFUBAQZRFT-YNXANDTRSA-N
MW226.32 g/mol
LogP3.21
Rot. Bonds7

About propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate

propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate (PubChem CID 11020594) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate
PubChem CID11020594
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate
SMILESC/C=C(\OC/C=C/CCC)C(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-5-7-8-9-10-15-12(6-2)13(14)16-11(3)4/h6,8-9,11H,5,7,10H2,1-4H3/b9-8+,12-6-
InChIKeyBPIFUFUBAQZRFT-YNXANDTRSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-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

Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
Methyl 4,5-dihydrofuran-2-carboxylate
CID 12483585
3-Methoxy-5-methyl-2(5h)-furanone
CID 14813848
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
Ethyl 4,5-dihydrooxepine-2-carboxylate
CID 13694733
ethyl (Z)-2-acetyloxyhept-2-enoate
CID 21632746
ethyl (E)-2-acetyloxyhept-2-enoate
CID 21632747
ethyl (E)-2-acetyloxynon-2-enoate
CID 21632749
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate (CID 11020594) is propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate is C/C=C(\OC/C=C/CCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate?
The InChIKey is BPIFUFUBAQZRFT-YNXANDTRSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-8-9-10-15-12(6-2)13(14)16-11(3)4/h6,8-9,11H,5,7,10H2,1-4H3/b9-8+,12-6-.
What are the key properties of propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate?
propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate is sourced from PubChem (CID 11020594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).