2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C16H24O4 — CID 19832418

IUPAC2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1C2OC2CCC1(CC1CCC2CC1(C)O2)C(=O)O
InChIInChI=1S/C16H24O4/c1-9-13-12(19-13)5-6-16(9,14(17)18)7-10-3-4-11-8-15(10,2)20-11/h9-13H,3-8H2,1-2H3,(H,17,18)
InChIKeyPHMXQVDMRDKXAC-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.60
Rot. Bonds3

About 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 19832418) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID19832418
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1C2OC2CCC1(CC1CCC2CC1(C)O2)C(=O)O
InChIInChI=1S/C16H24O4/c1-9-13-12(19-13)5-6-16(9,14(17)18)7-10-3-4-11-8-15(10,2)20-11/h9-13H,3-8H2,1-2H3,(H,17,18)
InChIKeyPHMXQVDMRDKXAC-UHFFFAOYSA-N
XLogP2.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 19832418) is 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1C2OC2CCC1(CC1CCC2CC1(C)O2)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is PHMXQVDMRDKXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-13-12(19-13)5-6-16(9,14(17)18)7-10-3-4-11-8-15(10,2)20-11/h9-13H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methyl-6-oxabicyclo[3.1.1]heptan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 19832418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).