3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione

C16H22O3 — CID 10682919

IUPAC3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione
SMILESC=C(C)/C(=C/c1c(OC(C)C)c(=O)c1=O)CCCC
InChIInChI=1S/C16H22O3/c1-6-7-8-12(10(2)3)9-13-14(17)15(18)16(13)19-11(4)5/h9,11H,2,6-8H2,1,3-5H3/b12-9+
InChIKeyQJQGLVVBYQKQJH-FMIVXFBMSA-N
MW262.35 g/mol
LogP3.22
Rot. Bonds7

About 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione

3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione (PubChem CID 10682919) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione
PubChem CID10682919
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione
SMILESC=C(C)/C(=C/c1c(OC(C)C)c(=O)c1=O)CCCC
InChIInChI=1S/C16H22O3/c1-6-7-8-12(10(2)3)9-13-14(17)15(18)16(13)19-11(4)5/h9,11H,2,6-8H2,1,3-5H3/b12-9+
InChIKeyQJQGLVVBYQKQJH-FMIVXFBMSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione (CID 10682919) is 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione is C=C(C)/C(=C/c1c(OC(C)C)c(=O)c1=O)CCCC.
What is the InChIKey of 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione?
The InChIKey is QJQGLVVBYQKQJH-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-7-8-12(10(2)3)9-13-14(17)15(18)16(13)19-11(4)5/h9,11H,2,6-8H2,1,3-5H3/b12-9+.
What are the key properties of 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione?
3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione has a molecular weight of 262.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-4-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10682919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).