3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one

C25H42O4 — CID 69131580

IUPAC3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one
SMILESCC1=CC(C)(CCC(C)C)OC1=O.CCCCCCCCC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C14H24O2.C11H18O2/c1-4-5-6-7-8-9-10-14(3)11-12(2)13(15)16-14;1-8(2)5-6-11(4)7-9(3)10(12)13-11/h11H,4-10H2,1-3H3;7-8H,5-6H2,1-4H3
InChIKeyDTJCSBDQVVNNNG-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.68
Rot. Bonds10

About 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one

3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one (PubChem CID 69131580) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one.

Molecular Properties

Compound Name3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one
PubChem CID69131580
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one
SMILESCC1=CC(C)(CCC(C)C)OC1=O.CCCCCCCCC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C14H24O2.C11H18O2/c1-4-5-6-7-8-9-10-14(3)11-12(2)13(15)16-14;1-8(2)5-6-11(4)7-9(3)10(12)13-11/h11H,4-10H2,1-3H3;7-8H,5-6H2,1-4H3
InChIKeyDTJCSBDQVVNNNG-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one?
The IUPAC name of 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one (CID 69131580) is 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one.
What is the SMILES notation for 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one?
The canonical SMILES for 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one is CC1=CC(C)(CCC(C)C)OC1=O.CCCCCCCCC1(C)C=C(C)C(=O)O1.
What is the InChIKey of 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one?
The InChIKey is DTJCSBDQVVNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C11H18O2/c1-4-5-6-7-8-9-10-14(3)11-12(2)13(15)16-14;1-8(2)5-6-11(4)7-9(3)10(12)13-11/h11H,4-10H2,1-3H3;7-8H,5-6H2,1-4H3.
What are the key properties of 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one?
3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one has a molecular weight of 406.61 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-(3-methylbutyl)furan-2-one;3,5-dimethyl-5-octylfuran-2-one is sourced from PubChem (CID 69131580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).