2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene

C21H30O4 — CID 145005124

IUPAC2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene
SMILESC=CC.CC1=C(C)C(=O)OC(C)(CO)C1.Cc1ccc2c(c1)CCO2
InChIInChI=1S/C9H14O3.C9H10O.C3H6/c1-6-4-9(3,5-10)12-8(11)7(6)2;1-7-2-3-9-8(6-7)4-5-10-9;1-3-2/h10H,4-5H2,1-3H3;2-3,6H,4-5H2,1H3;3H,1H2,2H3
InChIKeyKMVGBZVCJKTAIX-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.14
Rot. Bonds1

About 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene

2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene (PubChem CID 145005124) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene
PubChem CID145005124
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene
SMILESC=CC.CC1=C(C)C(=O)OC(C)(CO)C1.Cc1ccc2c(c1)CCO2
InChIInChI=1S/C9H14O3.C9H10O.C3H6/c1-6-4-9(3,5-10)12-8(11)7(6)2;1-7-2-3-9-8(6-7)4-5-10-9;1-3-2/h10H,4-5H2,1-3H3;2-3,6H,4-5H2,1H3;3H,1H2,2H3
InChIKeyKMVGBZVCJKTAIX-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene with MolForge

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Related Compounds

5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
ethane;5-methyl-2,3-dihydro-1-benzofuran;propane
CID 145162253
1-(2,3-dihydro-1-benzofuran-5-yl)but-3-en-1-ol
CID 79734096
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353
5-methyl-1,3-dihydro-2-benzofuran;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-2,3-dihydro-1-benzofuran
CID 143949912
methanol;6-methyl-3,4-dihydro-2H-chromene;2,2,3,3-tetramethyloxetane
CID 144768692
[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]methanol
CID 105426415
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-5-methylbenzaldehyde
CID 65444666
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
CID 145338198
5-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzofuran
CID 23543562

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene?
The IUPAC name of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene (CID 145005124) is 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene.
What is the SMILES notation for 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene?
The canonical SMILES for 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene is C=CC.CC1=C(C)C(=O)OC(C)(CO)C1.Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene?
The InChIKey is KMVGBZVCJKTAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C9H10O.C3H6/c1-6-4-9(3,5-10)12-8(11)7(6)2;1-7-2-3-9-8(6-7)4-5-10-9;1-3-2/h10H,4-5H2,1-3H3;2-3,6H,4-5H2,1H3;3H,1H2,2H3.
What are the key properties of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene?
2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene has a molecular weight of 346.47 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene is sourced from PubChem (CID 145005124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).