2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid

C15H26O3 — CID 70503422

IUPAC2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid
SMILESCC(C)CC1=COC(C)(CC(C)C)C(C(=O)O)C1
InChIInChI=1S/C15H26O3/c1-10(2)6-12-7-13(14(16)17)15(5,18-9-12)8-11(3)4/h9-11,13H,6-8H2,1-5H3,(H,16,17)
InChIKeyRFKKFVOWYPDELM-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.84
Rot. Bonds5

About 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid

2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid (PubChem CID 70503422) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid
PubChem CID70503422
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid
SMILESCC(C)CC1=COC(C)(CC(C)C)C(C(=O)O)C1
InChIInChI=1S/C15H26O3/c1-10(2)6-12-7-13(14(16)17)15(5,18-9-12)8-11(3)4/h9-11,13H,6-8H2,1-5H3,(H,16,17)
InChIKeyRFKKFVOWYPDELM-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid?
The IUPAC name of 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid (CID 70503422) is 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid.
What is the SMILES notation for 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid?
The canonical SMILES for 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid is CC(C)CC1=COC(C)(CC(C)C)C(C(=O)O)C1.
What is the InChIKey of 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid?
The InChIKey is RFKKFVOWYPDELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)6-12-7-13(14(16)17)15(5,18-9-12)8-11(3)4/h9-11,13H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid?
2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,5-bis(2-methylpropyl)-3,4-dihydropyran-3-carboxylic acid is sourced from PubChem (CID 70503422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).