5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C14H20O2 — CID 90326819

IUPAC5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)=CCCC1=CCC2C(=O)OCC2C1
InChIInChI=1S/C14H20O2/c1-10(2)4-3-5-11-6-7-13-12(8-11)9-16-14(13)15/h4,6,12-13H,3,5,7-9H2,1-2H3
InChIKeySMOXKNDGHGOHNI-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds3

About 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 90326819) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID90326819
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)=CCCC1=CCC2C(=O)OCC2C1
InChIInChI=1S/C14H20O2/c1-10(2)4-3-5-11-6-7-13-12(8-11)9-16-14(13)15/h4,6,12-13H,3,5,7-9H2,1-2H3
InChIKeySMOXKNDGHGOHNI-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 90326819) is 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC(C)=CCCC1=CCC2C(=O)OCC2C1.
What is the InChIKey of 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is SMOXKNDGHGOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)4-3-5-11-6-7-13-12(8-11)9-16-14(13)15/h4,6,12-13H,3,5,7-9H2,1-2H3.
What are the key properties of 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90326819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).