7-methyl-4-pentyl-3H-2-benzofuran-1-one

C14H18O2 — CID 58304350

IUPAC7-methyl-4-pentyl-3H-2-benzofuran-1-one
SMILESCCCCCc1ccc(C)c2c1COC2=O
InChIInChI=1S/C14H18O2/c1-3-4-5-6-11-8-7-10(2)13-12(11)9-16-14(13)15/h7-8H,3-6,9H2,1-2H3
InChIKeyZOAYWJDDJJCOSF-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.40
Rot. Bonds4

About 7-methyl-4-pentyl-3H-2-benzofuran-1-one

7-methyl-4-pentyl-3H-2-benzofuran-1-one (PubChem CID 58304350) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 7-methyl-4-pentyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-methyl-4-pentyl-3H-2-benzofuran-1-one
PubChem CID58304350
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name7-methyl-4-pentyl-3H-2-benzofuran-1-one
SMILESCCCCCc1ccc(C)c2c1COC2=O
InChIInChI=1S/C14H18O2/c1-3-4-5-6-11-8-7-10(2)13-12(11)9-16-14(13)15/h7-8H,3-6,9H2,1-2H3
InChIKeyZOAYWJDDJJCOSF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one
CID 130130101
4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)
CID 161258996
4-ethenyl-5-hexyl-3H-2-benzofuran-1-one
CID 11021137
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361
1-methyl-2-pentylbenzene
CID 524553
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
4,7-dibutyl-2,3-dihydroinden-1-one
CID 100968406
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
CID 141399667
2,6-dimethyl-3-pentylphenol
CID 22762210
6-[(1R)-1,2-dihydroxyethyl]-4-pentyl-1H-furo[3,4-c]furan-3-one
CID 10354947

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-pentyl-3H-2-benzofuran-1-one?
The IUPAC name of 7-methyl-4-pentyl-3H-2-benzofuran-1-one (CID 58304350) is 7-methyl-4-pentyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-methyl-4-pentyl-3H-2-benzofuran-1-one?
The canonical SMILES for 7-methyl-4-pentyl-3H-2-benzofuran-1-one is CCCCCc1ccc(C)c2c1COC2=O.
What is the InChIKey of 7-methyl-4-pentyl-3H-2-benzofuran-1-one?
The InChIKey is ZOAYWJDDJJCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-5-6-11-8-7-10(2)13-12(11)9-16-14(13)15/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 7-methyl-4-pentyl-3H-2-benzofuran-1-one?
7-methyl-4-pentyl-3H-2-benzofuran-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-pentyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 58304350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).