3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one

C13H18O2 — CID 91704075

IUPAC3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCCCC1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C13H18O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8,12H,2-5,7,9H2,1H3
InChIKeyLSRBNNXNGNVZQN-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.14
Rot. Bonds4

About 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one

3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 91704075) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID91704075
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCCCC1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C13H18O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8,12H,2-5,7,9H2,1H3
InChIKeyLSRBNNXNGNVZQN-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.14
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

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CID 642793
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CID 173843
(+-)-Massoia lactone
CID 39914
Appenolide B
CID 6436280
Appenolide C
CID 6444274
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
(5E,9E,11aS)-3,6,10-Trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2(4H)-one
CID 44593362
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
(+)-sarcophytoxin B
CID 14705435
Akolactone A
CID 10085746

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one (CID 91704075) is 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one is CCCCCC1OC(=O)C2=C1CCC=C2.
What is the InChIKey of 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is LSRBNNXNGNVZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8,12H,2-5,7,9H2,1H3.
What are the key properties of 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one?
3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 206.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-4,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 91704075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).