2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane

C16H28O2 — CID 23560956

IUPAC2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane
SMILESCC1C2CC(CCCCC3OCCO3)C(C2)C1C
InChIInChI=1S/C16H28O2/c1-11-12(2)15-10-14(11)9-13(15)5-3-4-6-16-17-7-8-18-16/h11-16H,3-10H2,1-2H3
InChIKeyZLDHLBLQVXUZTC-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane

2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane (PubChem CID 23560956) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane
PubChem CID23560956
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane
SMILESCC1C2CC(CCCCC3OCCO3)C(C2)C1C
InChIInChI=1S/C16H28O2/c1-11-12(2)15-10-14(11)9-13(15)5-3-4-6-16-17-7-8-18-16/h11-16H,3-10H2,1-2H3
InChIKeyZLDHLBLQVXUZTC-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane?
The IUPAC name of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane (CID 23560956) is 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane is CC1C2CC(CCCCC3OCCO3)C(C2)C1C.
What is the InChIKey of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane?
The InChIKey is ZLDHLBLQVXUZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-11-12(2)15-10-14(11)9-13(15)5-3-4-6-16-17-7-8-18-16/h11-16H,3-10H2,1-2H3.
What are the key properties of 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane?
2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane has a molecular weight of 252.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butyl]-1,3-dioxolane is sourced from PubChem (CID 23560956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).