prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate

C12H16O4 — CID 125476687

IUPACprop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate
SMILESC=CCOC(=O)/C=C/[C@H](CC=C)OC(C)=O
InChIInChI=1S/C12H16O4/c1-4-6-11(16-10(3)13)7-8-12(14)15-9-5-2/h4-5,7-8,11H,1-2,6,9H2,3H3/b8-7+/t11-/m0/s1
InChIKeyZEPIFXCNFNWUTQ-AEZGRPFRSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds7

About prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate

prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate (PubChem CID 125476687) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate
PubChem CID125476687
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameprop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate
SMILESC=CCOC(=O)/C=C/[C@H](CC=C)OC(C)=O
InChIInChI=1S/C12H16O4/c1-4-6-11(16-10(3)13)7-8-12(14)15-9-5-2/h4-5,7-8,11H,1-2,6,9H2,3H3/b8-7+/t11-/m0/s1
InChIKeyZEPIFXCNFNWUTQ-AEZGRPFRSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
[(4R,6E,8R)-8-acetyloxyundeca-6,10-dien-4-yl] acetate
CID 101262182
prop-2-enyl (E)-5-methylhex-2-enoate
CID 87327194
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
hepta-1,5-dien-4-yl 2-methylprop-2-enoate
CID 54100239
prop-2-enyl (Z)-3-bromoprop-2-enoate
CID 14906233
4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
CID 88748858
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
CID 173434680
prop-2-enyl 2-methylpent-4-enoate
CID 59817388

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate?
The IUPAC name of prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate (CID 125476687) is prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate.
What is the SMILES notation for prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate?
The canonical SMILES for prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate is C=CCOC(=O)/C=C/[C@H](CC=C)OC(C)=O.
What is the InChIKey of prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate?
The InChIKey is ZEPIFXCNFNWUTQ-AEZGRPFRSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-6-11(16-10(3)13)7-8-12(14)15-9-5-2/h4-5,7-8,11H,1-2,6,9H2,3H3/b8-7+/t11-/m0/s1.
What are the key properties of prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate?
prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate has a molecular weight of 224.26 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,4S)-4-acetyloxyhepta-2,6-dienoate is sourced from PubChem (CID 125476687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).