7-hexyl-3H-1-benzofuran-2-one

C14H18O2 — CID 10082119

IUPAC7-hexyl-3H-1-benzofuran-2-one
SMILESCCCCCCc1cccc2c1OC(=O)C2
InChIInChI=1S/C14H18O2/c1-2-3-4-5-7-11-8-6-9-12-10-13(15)16-14(11)12/h6,8-9H,2-5,7,10H2,1H3
InChIKeyNAKMGZSAFWZDMX-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.27
Rot. Bonds5

About 7-hexyl-3H-1-benzofuran-2-one

7-hexyl-3H-1-benzofuran-2-one (PubChem CID 10082119) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 7-hexyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-hexyl-3H-1-benzofuran-2-one
PubChem CID10082119
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name7-hexyl-3H-1-benzofuran-2-one
SMILESCCCCCCc1cccc2c1OC(=O)C2
InChIInChI=1S/C14H18O2/c1-2-3-4-5-7-11-8-6-9-12-10-13(15)16-14(11)12/h6,8-9H,2-5,7,10H2,1H3
InChIKeyNAKMGZSAFWZDMX-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-hexyl-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
6-pentyl-4H-isochromene-1,3-dione
CID 10243023
1-ethyl-2-henicosylbenzene
CID 141174443
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dihexylbenzene;hydrate
CID 172833093
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-hexyl-3H-1-benzofuran-2-one (CID 10082119) is 7-hexyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-hexyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-hexyl-3H-1-benzofuran-2-one is CCCCCCc1cccc2c1OC(=O)C2.
What is the InChIKey of 7-hexyl-3H-1-benzofuran-2-one?
The InChIKey is NAKMGZSAFWZDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-4-5-7-11-8-6-9-12-10-13(15)16-14(11)12/h6,8-9H,2-5,7,10H2,1H3.
What are the key properties of 7-hexyl-3H-1-benzofuran-2-one?
7-hexyl-3H-1-benzofuran-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 10082119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).