1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate

C18H30O4 — CID 23561046

IUPAC1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
SMILESCC1C2CC(CCCCC(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C18H30O4/c1-12-13(2)17-8-15(12)7-14(17)5-3-4-6-18(19)21-10-16-9-20-11-22-16/h12-17H,3-11H2,1-2H3
InChIKeyARNSBBMTVFABRZ-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.39
Rot. Bonds7

About 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate

1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate (PubChem CID 23561046) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
PubChem CID23561046
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
SMILESCC1C2CC(CCCCC(=O)OCC3COCO3)C(C2)C1C
InChIInChI=1S/C18H30O4/c1-12-13(2)17-8-15(12)7-14(17)5-3-4-6-18(19)21-10-16-9-20-11-22-16/h12-17H,3-11H2,1-2H3
InChIKeyARNSBBMTVFABRZ-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
Malonic acid, [2-(6,6-ethylenedioxynorbornan-2-endo-yl)methyl]-, diethyl ester
CID 604471
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
2-Ethoxyethoxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336285
(2-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336291
(5-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336314
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate
CID 20587148
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 20587150
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657362
1-Ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 20697966
Oxolan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 20698005
2-(1-Methoxyethoxy)ethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 20729080

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate (CID 23561046) is 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate is CC1C2CC(CCCCC(=O)OCC3COCO3)C(C2)C1C.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
The InChIKey is ARNSBBMTVFABRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-12-13(2)17-8-15(12)7-14(17)5-3-4-6-18(19)21-10-16-9-20-11-22-16/h12-17H,3-11H2,1-2H3.
What are the key properties of 1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
1,3-dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate has a molecular weight of 310.43 g/mol, XLogP of 3.39, 7 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 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate is sourced from PubChem (CID 23561046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).