2-pentylchromen-4-one

C14H16O2 — CID 6612856

IUPAC2-pentylchromen-4-one
SMILESCCCCCc1cc(=O)c2ccccc2o1
InChIInChI=1S/C14H16O2/c1-2-3-4-7-11-10-13(15)12-8-5-6-9-14(12)16-11/h5-6,8-10H,2-4,7H2,1H3
InChIKeyGQCICUULWHYWTB-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.53
Rot. Bonds4

About 2-pentylchromen-4-one

2-pentylchromen-4-one (PubChem CID 6612856) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-pentylchromen-4-one.

Molecular Properties

Compound Name2-pentylchromen-4-one
PubChem CID6612856
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-pentylchromen-4-one
SMILESCCCCCc1cc(=O)c2ccccc2o1
InChIInChI=1S/C14H16O2/c1-2-3-4-7-11-10-13(15)12-8-5-6-9-14(12)16-11/h5-6,8-10H,2-4,7H2,1H3
InChIKeyGQCICUULWHYWTB-UHFFFAOYSA-N
XLogP3.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 2-pentylchromen-4-one?
The IUPAC name of 2-pentylchromen-4-one (CID 6612856) is 2-pentylchromen-4-one.
What is the SMILES notation for 2-pentylchromen-4-one?
The canonical SMILES for 2-pentylchromen-4-one is CCCCCc1cc(=O)c2ccccc2o1.
What is the InChIKey of 2-pentylchromen-4-one?
The InChIKey is GQCICUULWHYWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-2-3-4-7-11-10-13(15)12-8-5-6-9-14(12)16-11/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 2-pentylchromen-4-one?
2-pentylchromen-4-one has a molecular weight of 216.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylchromen-4-one is sourced from PubChem (CID 6612856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).