[(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate

C14H18O4 — CID 135019996

IUPAC[(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@H](C=C)[C@@H](C=C)OC(=O)CC=C
InChIInChI=1S/C14H18O4/c1-5-9-13(15)17-11(7-3)12(8-4)18-14(16)10-6-2/h5-8,11-12H,1-4,9-10H2/t11-,12-/m1/s1
InChIKeyDUOWXBLKXAENIX-VXGBXAGGSA-N
MW250.29 g/mol
LogP2.33
Rot. Bonds9

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

[(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate (PubChem CID 135019996) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate
PubChem CID135019996
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@H](C=C)[C@@H](C=C)OC(=O)CC=C
InChIInChI=1S/C14H18O4/c1-5-9-13(15)17-11(7-3)12(8-4)18-14(16)10-6-2/h5-8,11-12H,1-4,9-10H2/t11-,12-/m1/s1
InChIKeyDUOWXBLKXAENIX-VXGBXAGGSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate?
The IUPAC name of [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate (CID 135019996) is [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate.
What is the SMILES notation for [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate?
The canonical SMILES for [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate is C=CCC(=O)O[C@H](C=C)[C@@H](C=C)OC(=O)CC=C.
What is the InChIKey of [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate?
The InChIKey is DUOWXBLKXAENIX-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-9-13(15)17-11(7-3)12(8-4)18-14(16)10-6-2/h5-8,11-12H,1-4,9-10H2/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate?
[(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-but-3-enoyloxyhexa-1,5-dien-3-yl] but-3-enoate is sourced from PubChem (CID 135019996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).