2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one

C15H22O3 — CID 14035236

IUPAC2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one
SMILESC/C(=C\CCC1=CCCC1=O)CCC1OCCO1
InChIInChI=1S/C15H22O3/c1-12(8-9-15-17-10-11-18-15)4-2-5-13-6-3-7-14(13)16/h4,6,15H,2-3,5,7-11H2,1H3/b12-4+
InChIKeyYLYKPFBYMLGQEX-UUILKARUSA-N
MW250.34 g/mol
LogP3.16
Rot. Bonds6

About 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one

2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one (PubChem CID 14035236) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one
PubChem CID14035236
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one
SMILESC/C(=C\CCC1=CCCC1=O)CCC1OCCO1
InChIInChI=1S/C15H22O3/c1-12(8-9-15-17-10-11-18-15)4-2-5-13-6-3-7-14(13)16/h4,6,15H,2-3,5,7-11H2,1H3/b12-4+
InChIKeyYLYKPFBYMLGQEX-UUILKARUSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one (CID 14035236) is 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one is C/C(=C\CCC1=CCCC1=O)CCC1OCCO1.
What is the InChIKey of 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one?
The InChIKey is YLYKPFBYMLGQEX-UUILKARUSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(8-9-15-17-10-11-18-15)4-2-5-13-6-3-7-14(13)16/h4,6,15H,2-3,5,7-11H2,1H3/b12-4+.
What are the key properties of 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one?
2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 14035236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).