4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one

C15H22O3 — CID 10015003

IUPAC4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC(CC1=C(CO)COC1=O)C1=CCC(C)(C)C1
InChIInChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3
InChIKeyASKJTZIKSPCIKT-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one

4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one (PubChem CID 10015003) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one
PubChem CID10015003
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC(CC1=C(CO)COC1=O)C1=CCC(C)(C)C1
InChIInChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3
InChIKeyASKJTZIKSPCIKT-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
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 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one (CID 10015003) is 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one is CC(CC1=C(CO)COC1=O)C1=CCC(C)(C)C1.
What is the InChIKey of 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is ASKJTZIKSPCIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3.
What are the key properties of 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one?
4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 10015003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).