1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate

C15H22O4 — CID 23561043

IUPAC1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
SMILESO=C(CCCC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C15H22O4/c16-15(18-9-14-8-17-10-19-14)3-1-2-12-6-11-4-5-13(12)7-11/h4-5,11-14H,1-3,6-10H2
InChIKeyRHIBYIRXCZUSHK-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.29
Rot. Bonds6

About 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate

1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate (PubChem CID 23561043) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
PubChem CID23561043
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
SMILESO=C(CCCC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C15H22O4/c16-15(18-9-14-8-17-10-19-14)3-1-2-12-6-11-4-5-13(12)7-11/h4-5,11-14H,1-3,6-10H2
InChIKeyRHIBYIRXCZUSHK-UHFFFAOYSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate (CID 23561043) is 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate is O=C(CCCC1CC2C=CC1C2)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
The InChIKey is RHIBYIRXCZUSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c16-15(18-9-14-8-17-10-19-14)3-1-2-12-6-11-4-5-13(12)7-11/h4-5,11-14H,1-3,6-10H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate has a molecular weight of 266.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate is sourced from PubChem (CID 23561043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).