3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C15H22O3 — CID 11107767

IUPAC3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCC/C(=C\c1c(OC(C)C)c(=O)c1=O)CC
InChIInChI=1S/C15H22O3/c1-5-7-8-11(6-2)9-12-13(16)14(17)15(12)18-10(3)4/h9-10H,5-8H2,1-4H3/b11-9-
InChIKeyUXPBBMOEFWZBTN-LUAWRHEFSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds7

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

3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 11107767) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID11107767
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCC/C(=C\c1c(OC(C)C)c(=O)c1=O)CC
InChIInChI=1S/C15H22O3/c1-5-7-8-11(6-2)9-12-13(16)14(17)15(12)18-10(3)4/h9-10H,5-8H2,1-4H3/b11-9-
InChIKeyUXPBBMOEFWZBTN-LUAWRHEFSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 11107767) is 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CCCC/C(=C\c1c(OC(C)C)c(=O)c1=O)CC.
What is the InChIKey of 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is UXPBBMOEFWZBTN-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-7-8-11(6-2)9-12-13(16)14(17)15(12)18-10(3)4/h9-10H,5-8H2,1-4H3/b11-9-.
What are the key properties of 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 250.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-ethylhex-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11107767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).