3,4,7-trimethyl-5-octoxychromen-2-one

C20H28O3 — CID 88782529

IUPAC3,4,7-trimethyl-5-octoxychromen-2-one
SMILESCCCCCCCCOc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C20H28O3/c1-5-6-7-8-9-10-11-22-17-12-14(2)13-18-19(17)15(3)16(4)20(21)23-18/h12-13H,5-11H2,1-4H3
InChIKeyIOPTVMUMTHNIDO-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.46
Rot. Bonds8

About 3,4,7-trimethyl-5-octoxychromen-2-one

3,4,7-trimethyl-5-octoxychromen-2-one (PubChem CID 88782529) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3,4,7-trimethyl-5-octoxychromen-2-one.

Molecular Properties

Compound Name3,4,7-trimethyl-5-octoxychromen-2-one
PubChem CID88782529
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3,4,7-trimethyl-5-octoxychromen-2-one
SMILESCCCCCCCCOc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C20H28O3/c1-5-6-7-8-9-10-11-22-17-12-14(2)13-18-19(17)15(3)16(4)20(21)23-18/h12-13H,5-11H2,1-4H3
InChIKeyIOPTVMUMTHNIDO-UHFFFAOYSA-N
XLogP5.46
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1,9-dioctoxydibenzothiophene
CID 58849537
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
N-(oxan-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetamide
CID 171912972
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
8-fluoro-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
8-fluoro-7-hexoxy-3-methylisochromen-1-one
CID 134190406
ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol
CID 161120744

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-5-octoxychromen-2-one?
The IUPAC name of 3,4,7-trimethyl-5-octoxychromen-2-one (CID 88782529) is 3,4,7-trimethyl-5-octoxychromen-2-one.
What is the SMILES notation for 3,4,7-trimethyl-5-octoxychromen-2-one?
The canonical SMILES for 3,4,7-trimethyl-5-octoxychromen-2-one is CCCCCCCCOc1cc(C)cc2oc(=O)c(C)c(C)c12.
What is the InChIKey of 3,4,7-trimethyl-5-octoxychromen-2-one?
The InChIKey is IOPTVMUMTHNIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-6-7-8-9-10-11-22-17-12-14(2)13-18-19(17)15(3)16(4)20(21)23-18/h12-13H,5-11H2,1-4H3.
What are the key properties of 3,4,7-trimethyl-5-octoxychromen-2-one?
3,4,7-trimethyl-5-octoxychromen-2-one has a molecular weight of 316.44 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-5-octoxychromen-2-one is sourced from PubChem (CID 88782529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).