[4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate

C16H20O4 — CID 130253073

IUPAC[4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate
SMILESC/C=C/C1=CC(OC(C)=O)C(/C=C/C)C=C1OC(C)=O
InChIInChI=1S/C16H20O4/c1-5-7-13-9-16(20-12(4)18)14(8-6-2)10-15(13)19-11(3)17/h5-10,13,15H,1-4H3/b7-5+,8-6+
InChIKeyIDMVABQMFDMQID-KQQUZDAGSA-N
MW276.33 g/mol
LogP3.07
Rot. Bonds4

About [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate

[4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 130253073) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate
PubChem CID130253073
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate
SMILESC/C=C/C1=CC(OC(C)=O)C(/C=C/C)C=C1OC(C)=O
InChIInChI=1S/C16H20O4/c1-5-7-13-9-16(20-12(4)18)14(8-6-2)10-15(13)19-11(3)17/h5-10,13,15H,1-4H3/b7-5+,8-6+
InChIKeyIDMVABQMFDMQID-KQQUZDAGSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.07
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 [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate (CID 130253073) is [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate is C/C=C/C1=CC(OC(C)=O)C(/C=C/C)C=C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is IDMVABQMFDMQID-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-7-13-9-16(20-12(4)18)14(8-6-2)10-15(13)19-11(3)17/h5-10,13,15H,1-4H3/b7-5+,8-6+.
What are the key properties of [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate?
[4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 276.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3,6-bis[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 130253073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).