2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one

C18H24O4 — CID 174920097

IUPAC2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one
SMILESCC=C(C)C(=O)O.Cc1ccc(C)c2c1OC(=O)CC2(C)C
InChIInChI=1S/C13H16O2.C5H8O2/c1-8-5-6-9(2)12-11(8)13(3,4)7-10(14)15-12;1-3-4(2)5(6)7/h5-6H,7H2,1-4H3;3H,1-2H3,(H,6,7)
InChIKeyMFVMHFWOCRXENF-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.93
Rot. Bonds1

About 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one

2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one (PubChem CID 174920097) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one
PubChem CID174920097
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one
SMILESCC=C(C)C(=O)O.Cc1ccc(C)c2c1OC(=O)CC2(C)C
InChIInChI=1S/C13H16O2.C5H8O2/c1-8-5-6-9(2)12-11(8)13(3,4)7-10(14)15-12;1-3-4(2)5(6)7/h5-6H,7H2,1-4H3;3H,1-2H3,(H,6,7)
InChIKeyMFVMHFWOCRXENF-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one?
The IUPAC name of 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one (CID 174920097) is 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one.
What is the SMILES notation for 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one?
The canonical SMILES for 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one is CC=C(C)C(=O)O.Cc1ccc(C)c2c1OC(=O)CC2(C)C.
What is the InChIKey of 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one?
The InChIKey is MFVMHFWOCRXENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C5H8O2/c1-8-5-6-9(2)12-11(8)13(3,4)7-10(14)15-12;1-3-4(2)5(6)7/h5-6H,7H2,1-4H3;3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one?
2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one is sourced from PubChem (CID 174920097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).