5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one

C14H22O2 — CID 66762454

IUPAC5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one
SMILESCC1=CC(=CCC(C)CC(C)(C)C)C(=O)O1
InChIInChI=1S/C14H22O2/c1-10(9-14(3,4)5)6-7-12-8-11(2)16-13(12)15/h7-8,10H,6,9H2,1-5H3
InChIKeyFUQLDWPMWRGXOG-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.84
Rot. Bonds3

About 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one

5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one (PubChem CID 66762454) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one.

Molecular Properties

Compound Name5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one
PubChem CID66762454
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one
SMILESCC1=CC(=CCC(C)CC(C)(C)C)C(=O)O1
InChIInChI=1S/C14H22O2/c1-10(9-14(3,4)5)6-7-12-8-11(2)16-13(12)15/h7-8,10H,6,9H2,1-5H3
InChIKeyFUQLDWPMWRGXOG-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one?
The IUPAC name of 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one (CID 66762454) is 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one.
What is the SMILES notation for 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one?
The canonical SMILES for 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one is CC1=CC(=CCC(C)CC(C)(C)C)C(=O)O1.
What is the InChIKey of 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one?
The InChIKey is FUQLDWPMWRGXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(9-14(3,4)5)6-7-12-8-11(2)16-13(12)15/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one?
5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3,5,5-trimethylhexylidene)furan-2-one is sourced from PubChem (CID 66762454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).