4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane

C17H24O3 — CID 155813977

IUPAC4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane
SMILESCc1ccccc1COC12CCCC(C1)C(C)(C)OO2
InChIInChI=1S/C17H24O3/c1-13-7-4-5-8-14(13)12-18-17-10-6-9-15(11-17)16(2,3)19-20-17/h4-5,7-8,15H,6,9-12H2,1-3H3
InChIKeyINMODUXHZHGQFV-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.14
Rot. Bonds3

About 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane

4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 155813977) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID155813977
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane
SMILESCc1ccccc1COC12CCCC(C1)C(C)(C)OO2
InChIInChI=1S/C17H24O3/c1-13-7-4-5-8-14(13)12-18-17-10-6-9-15(11-17)16(2,3)19-20-17/h4-5,7-8,15H,6,9-12H2,1-3H3
InChIKeyINMODUXHZHGQFV-UHFFFAOYSA-N
XLogP4.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane (CID 155813977) is 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane is Cc1ccccc1COC12CCCC(C1)C(C)(C)OO2.
What is the InChIKey of 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is INMODUXHZHGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-13-7-4-5-8-14(13)12-18-17-10-6-9-15(11-17)16(2,3)19-20-17/h4-5,7-8,15H,6,9-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane?
4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 276.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(2-methylphenyl)methoxy]-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 155813977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).