1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one

C21H30O2 — CID 70489173

IUPAC1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=C(C)Oc2ccc(C(C)C)cc2C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-9-10-20(22)19-14-18-13-17(15(2)3)11-12-21(18)23-16(19)4/h11-13,15H,5-10,14H2,1-4H3
InChIKeyPITSSWDNCJIAFS-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.95
Rot. Bonds8

About 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one

1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one (PubChem CID 70489173) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one
PubChem CID70489173
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=C(C)Oc2ccc(C(C)C)cc2C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-9-10-20(22)19-14-18-13-17(15(2)3)11-12-21(18)23-16(19)4/h11-13,15H,5-10,14H2,1-4H3
InChIKeyPITSSWDNCJIAFS-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.95
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

1-[2,4-di(propan-2-yl)phenyl]octan-1-one
CID 63492659
1-[2,4-di(propan-2-yl)phenyl]hexan-1-one
CID 43338073
1-[4-(1-aminoethyl)phenyl]octan-1-one
CID 67603381
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
cumene;octanoic acid
CID 174815768
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one?
The IUPAC name of 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one (CID 70489173) is 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one.
What is the SMILES notation for 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one?
The canonical SMILES for 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one is CCCCCCCC(=O)C1=C(C)Oc2ccc(C(C)C)cc2C1.
What is the InChIKey of 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one?
The InChIKey is PITSSWDNCJIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-9-10-20(22)19-14-18-13-17(15(2)3)11-12-21(18)23-16(19)4/h11-13,15H,5-10,14H2,1-4H3.
What are the key properties of 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one?
1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-propan-2-yl-4H-chromen-3-yl)octan-1-one is sourced from PubChem (CID 70489173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).