4-cyclohexyl-3-methylchromen-2-one

C16H18O2 — CID 11195874

IUPAC4-cyclohexyl-3-methylchromen-2-one
SMILESCc1c(C2CCCCC2)c2ccccc2oc1=O
InChIInChI=1S/C16H18O2/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-16(11)17/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyKNTWSIJTMCQNCA-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.15
Rot. Bonds1

About 4-cyclohexyl-3-methylchromen-2-one

4-cyclohexyl-3-methylchromen-2-one (PubChem CID 11195874) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-cyclohexyl-3-methylchromen-2-one.

Molecular Properties

Compound Name4-cyclohexyl-3-methylchromen-2-one
PubChem CID11195874
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name4-cyclohexyl-3-methylchromen-2-one
SMILESCc1c(C2CCCCC2)c2ccccc2oc1=O
InChIInChI=1S/C16H18O2/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-16(11)17/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyKNTWSIJTMCQNCA-UHFFFAOYSA-N
XLogP4.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methylchromen-2-one?
The IUPAC name of 4-cyclohexyl-3-methylchromen-2-one (CID 11195874) is 4-cyclohexyl-3-methylchromen-2-one.
What is the SMILES notation for 4-cyclohexyl-3-methylchromen-2-one?
The canonical SMILES for 4-cyclohexyl-3-methylchromen-2-one is Cc1c(C2CCCCC2)c2ccccc2oc1=O.
What is the InChIKey of 4-cyclohexyl-3-methylchromen-2-one?
The InChIKey is KNTWSIJTMCQNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-16(11)17/h5-6,9-10,12H,2-4,7-8H2,1H3.
What are the key properties of 4-cyclohexyl-3-methylchromen-2-one?
4-cyclohexyl-3-methylchromen-2-one has a molecular weight of 242.32 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methylchromen-2-one is sourced from PubChem (CID 11195874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).