(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate

C24H36O6 — CID 23561912

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCCCOC(C)C1C(=O)OC(=O)C1C(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C24H36O6/c1-5-6-10-28-14(3)20-19(22(26)29-23(20)27)13(2)21(25)30-24(4)12-15-11-18(24)17-9-7-8-16(15)17/h13-20H,5-12H2,1-4H3
InChIKeyMEPRLDIUIWWAPM-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.90
Rot. Bonds8

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 23561912) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID23561912
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCCCOC(C)C1C(=O)OC(=O)C1C(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C24H36O6/c1-5-6-10-28-14(3)20-19(22(26)29-23(20)27)13(2)21(25)30-24(4)12-15-11-18(24)17-9-7-8-16(15)17/h13-20H,5-12H2,1-4H3
InChIKeyMEPRLDIUIWWAPM-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate (CID 23561912) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate is CCCCOC(C)C1C(=O)OC(=O)C1C(C)C(=O)OC1(C)CC2CC1C1CCCC21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is MEPRLDIUIWWAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-5-6-10-28-14(3)20-19(22(26)29-23(20)27)13(2)21(25)30-24(4)12-15-11-18(24)17-9-7-8-16(15)17/h13-20H,5-12H2,1-4H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 420.55 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 23561912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).