4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one

C17H26O3 — CID 10636330

IUPAC4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
SMILESC=C(C)/C(=C/C1=C(OC(C)C)C(C)(O)C1=O)CCCC
InChIInChI=1S/C17H26O3/c1-7-8-9-13(11(2)3)10-14-15(18)17(6,19)16(14)20-12(4)5/h10,12,19H,2,7-9H2,1,3-6H3/b13-10+
InChIKeyYXNZADJZUJKRQW-JLHYYAGUSA-N
MW278.39 g/mol
LogP3.69
Rot. Bonds7

About 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one

4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one (PubChem CID 10636330) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
PubChem CID10636330
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
SMILESC=C(C)/C(=C/C1=C(OC(C)C)C(C)(O)C1=O)CCCC
InChIInChI=1S/C17H26O3/c1-7-8-9-13(11(2)3)10-14-15(18)17(6,19)16(14)20-12(4)5/h10,12,19H,2,7-9H2,1,3-6H3/b13-10+
InChIKeyYXNZADJZUJKRQW-JLHYYAGUSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one (CID 10636330) is 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one is C=C(C)/C(=C/C1=C(OC(C)C)C(C)(O)C1=O)CCCC.
What is the InChIKey of 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
The InChIKey is YXNZADJZUJKRQW-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-8-9-13(11(2)3)10-14-15(18)17(6,19)16(14)20-12(4)5/h10,12,19H,2,7-9H2,1,3-6H3/b13-10+.
What are the key properties of 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one?
4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).