[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate

C12H14O4 — CID 57332053

IUPAC[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C=C)[C@@H](C=C)OC(=O)C=C
InChIInChI=1S/C12H14O4/c1-5-9(15-11(13)7-3)10(6-2)16-12(14)8-4/h5-10H,1-4H2/t9-,10+
InChIKeyOXXIHHKKFQMYLG-AOOOYVTPSA-N
MW222.24 g/mol
LogP1.55
Rot. Bonds7

About [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate

[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate (PubChem CID 57332053) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
PubChem CID57332053
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C=C)[C@@H](C=C)OC(=O)C=C
InChIInChI=1S/C12H14O4/c1-5-9(15-11(13)7-3)10(6-2)16-12(14)8-4/h5-10H,1-4H2/t9-,10+
InChIKeyOXXIHHKKFQMYLG-AOOOYVTPSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.55
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'}

Analyze [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-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

1-fluoroprop-2-enyl prop-2-enoate
CID 87065178
1-silylprop-2-enyl prop-2-enoate
CID 173000207
2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
CID 87111379
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate
CID 11514975
1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
CID 121316840
1-(dimethylamino)prop-2-enyl prop-2-enoate
CID 87262615
4,4-dimethylpent-1-en-3-yl prop-2-enoate
CID 10749625
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
(2-amino-1-hydroxy-2-oxoethyl) prop-2-enoate
CID 87299763
hepta-1,6-dien-3-yl prop-2-enoate
CID 15319642

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate?
The IUPAC name of [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate (CID 57332053) is [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate.
What is the SMILES notation for [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate?
The canonical SMILES for [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate is C=CC(=O)O[C@@H](C=C)[C@@H](C=C)OC(=O)C=C.
What is the InChIKey of [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate?
The InChIKey is OXXIHHKKFQMYLG-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H14O4/c1-5-9(15-11(13)7-3)10(6-2)16-12(14)8-4/h5-10H,1-4H2/t9-,10+.
What are the key properties of [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate?
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate is sourced from PubChem (CID 57332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).