1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate

C16H24O4 — CID 22713058

IUPAC1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
SMILESO=C(CCCCC1CC2C=CC1C2)OC1COCOC1
InChIInChI=1S/C16H24O4/c17-16(20-15-9-18-11-19-10-15)4-2-1-3-13-7-12-5-6-14(13)8-12/h5-6,12-15H,1-4,7-11H2
InChIKeyXZKXOEQKTHPOKD-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.68
Rot. Bonds6

About 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate

1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate (PubChem CID 22713058) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate.

Molecular Properties

Compound Name1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
PubChem CID22713058
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
SMILESO=C(CCCCC1CC2C=CC1C2)OC1COCOC1
InChIInChI=1S/C16H24O4/c17-16(20-15-9-18-11-19-10-15)4-2-1-3-13-7-12-5-6-14(13)8-12/h5-6,12-15H,1-4,7-11H2
InChIKeyXZKXOEQKTHPOKD-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-Acetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310435
[4-Acetyloxy-5,5-difluoro-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310537
[4-Acetyloxy-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89786671
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate
CID 20714519
2-(6-Oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736044
(6-Oxooxan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736084
1-Cyclohexyloxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023903
1-Cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023907
3-(1,3-Dioxan-2-yl)-1-(5-norbornen-2-yl)-1-propyl acetate
CID 22281036
1,3-Dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22713059

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate?
The IUPAC name of 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate (CID 22713058) is 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate.
What is the SMILES notation for 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate?
The canonical SMILES for 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate is O=C(CCCCC1CC2C=CC1C2)OC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate?
The InChIKey is XZKXOEQKTHPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c17-16(20-15-9-18-11-19-10-15)4-2-1-3-13-7-12-5-6-14(13)8-12/h5-6,12-15H,1-4,7-11H2.
What are the key properties of 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate?
1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate has a molecular weight of 280.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate is sourced from PubChem (CID 22713058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).