4-methyl-4-pentyl-3H-chromen-2-one

C15H20O2 — CID 13229905

IUPAC4-methyl-4-pentyl-3H-chromen-2-one
SMILESCCCCCC1(C)CC(=O)Oc2ccccc21
InChIInChI=1S/C15H20O2/c1-3-4-7-10-15(2)11-14(16)17-13-9-6-5-8-12(13)15/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyMSNHDJWVSBVUAA-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.83
Rot. Bonds4

About 4-methyl-4-pentyl-3H-chromen-2-one

4-methyl-4-pentyl-3H-chromen-2-one (PubChem CID 13229905) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-methyl-4-pentyl-3H-chromen-2-one.

Molecular Properties

Compound Name4-methyl-4-pentyl-3H-chromen-2-one
PubChem CID13229905
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4-methyl-4-pentyl-3H-chromen-2-one
SMILESCCCCCC1(C)CC(=O)Oc2ccccc21
InChIInChI=1S/C15H20O2/c1-3-4-7-10-15(2)11-14(16)17-13-9-6-5-8-12(13)15/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyMSNHDJWVSBVUAA-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.83
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'}

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Related Compounds

(4R)-4-ethyl-4-methyl-3H-chromen-2-one
CID 101434564
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate
CID 146167142
3-nonyl-3-phenyl-1-benzofuran-2-one
CID 23503882
(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
CID 11846077
(9-hexylxanthen-9-yl)methanol
CID 59778269
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
4,4-dipentyl-1H-3,1-benzoxazin-2-one
CID 70402861
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
3-ethoxy-3-heptyl-4H-chromen-2-one
CID 59130038
3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
3-phenyl-3-propyloxolane-2,5-dione
CID 43134890

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-pentyl-3H-chromen-2-one?
The IUPAC name of 4-methyl-4-pentyl-3H-chromen-2-one (CID 13229905) is 4-methyl-4-pentyl-3H-chromen-2-one.
What is the SMILES notation for 4-methyl-4-pentyl-3H-chromen-2-one?
The canonical SMILES for 4-methyl-4-pentyl-3H-chromen-2-one is CCCCCC1(C)CC(=O)Oc2ccccc21.
What is the InChIKey of 4-methyl-4-pentyl-3H-chromen-2-one?
The InChIKey is MSNHDJWVSBVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-7-10-15(2)11-14(16)17-13-9-6-5-8-12(13)15/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-methyl-4-pentyl-3H-chromen-2-one?
4-methyl-4-pentyl-3H-chromen-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-pentyl-3H-chromen-2-one is sourced from PubChem (CID 13229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).