3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C13H18O3 — CID 14737846

IUPAC3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCC/C=C/c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C13H18O3/c1-4-5-6-7-8-10-11(14)12(15)13(10)16-9(2)3/h7-9H,4-6H2,1-3H3/b8-7+
InChIKeyCSWMJYCVFKDYTN-BQYQJAHWSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds6

About 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 14737846) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID14737846
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCC/C=C/c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C13H18O3/c1-4-5-6-7-8-10-11(14)12(15)13(10)16-9(2)3/h7-9H,4-6H2,1-3H3/b8-7+
InChIKeyCSWMJYCVFKDYTN-BQYQJAHWSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 14737846) is 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CCCC/C=C/c1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is CSWMJYCVFKDYTN-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-6-7-8-10-11(14)12(15)13(10)16-9(2)3/h7-9H,4-6H2,1-3H3/b8-7+.
What are the key properties of 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 222.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14737846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).