2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one

C16H18O3 — CID 112548369

IUPAC2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
SMILESC#CCCCOc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C16H18O3/c1-4-5-6-9-18-12-7-8-13-14(17)11-16(2,3)19-15(13)10-12/h1,7-8,10H,5-6,9,11H2,2-3H3
InChIKeySOGZSCLIBFCUKY-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.22
Rot. Bonds4

About 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one

2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one (PubChem CID 112548369) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
PubChem CID112548369
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
SMILESC#CCCCOc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C16H18O3/c1-4-5-6-9-18-12-7-8-13-14(17)11-16(2,3)19-15(13)10-12/h1,7-8,10H,5-6,9,11H2,2-3H3
InChIKeySOGZSCLIBFCUKY-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hept-6-enoxy-2,2-dimethyl-3H-chromen-4-one
CID 107007272
2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
CID 63774174
7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20570513
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
CID 15609641
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
CID 21311687
7-(2,3-dichloroprop-2-enoxy)-2,2-dimethyl-3H-chromen-4-one
CID 79167757
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
CID 2728596
2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
CID 62385499
2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
CID 127038000
7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
CID 127042315
7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one
CID 162672737
2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one
CID 14161336

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one (CID 112548369) is 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one is C#CCCCOc1ccc2c(c1)OC(C)(C)CC2=O.
What is the InChIKey of 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one?
The InChIKey is SOGZSCLIBFCUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-5-6-9-18-12-7-8-13-14(17)11-16(2,3)19-15(13)10-12/h1,7-8,10H,5-6,9,11H2,2-3H3.
What are the key properties of 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one?
2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one has a molecular weight of 258.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one is sourced from PubChem (CID 112548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).