1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate

C18H28O4 — CID 23561052

IUPAC1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate
SMILESO=C(CCCCCCC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C18H28O4/c19-18(21-12-17-11-20-13-22-17)6-4-2-1-3-5-15-9-14-7-8-16(15)10-14/h7-8,14-17H,1-6,9-13H2
InChIKeyRVLLFJGYZOHVGC-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.46
Rot. Bonds9

About 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate

1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate (PubChem CID 23561052) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate
PubChem CID23561052
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate
SMILESO=C(CCCCCCC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C18H28O4/c19-18(21-12-17-11-20-13-22-17)6-4-2-1-3-5-15-9-14-7-8-16(15)10-14/h7-8,14-17H,1-6,9-13H2
InChIKeyRVLLFJGYZOHVGC-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.46
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

[5-(2,2-Dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310449
5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
5-[5-(2-Bicyclo[2.2.1]hept-5-enyl)pentyl]oxolan-2-one
CID 18410367
gamma-(5-Norbornen-2-yl)methyl-gamma-butyrolactone
CID 18410368
1-[(2-Oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate
CID 20609606
2-(5-Oxooxolan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736052
(1-Ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 22456938
5-[2-(Bicyclo[2.2.1]hept-5-en-2-yl)ethyl]oxolan-2-one
CID 22709219
1,3-Dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
CID 22713058
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-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate (CID 23561052) is 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate is O=C(CCCCCCC1CC2C=CC1C2)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate?
The InChIKey is RVLLFJGYZOHVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c19-18(21-12-17-11-20-13-22-17)6-4-2-1-3-5-15-9-14-7-8-16(15)10-14/h7-8,14-17H,1-6,9-13H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate?
1,3-dioxolan-4-ylmethyl 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate has a molecular weight of 308.42 g/mol, XLogP of 3.46, 9 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 7-(2-bicyclo[2.2.1]hept-5-enyl)heptanoate is sourced from PubChem (CID 23561052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).