methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate

C21H34O2 — CID 102256096

IUPACmethyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate
SMILESCOC(=O)CCCCCCCC1CCC2C(C1)C1C3CCC3C21
InChIInChI=1S/C21H34O2/c1-23-19(22)8-6-4-2-3-5-7-14-9-10-17-18(13-14)21-16-12-11-15(16)20(17)21/h14-18,20-21H,2-13H2,1H3
InChIKeyNAKOFRPBQMMAIB-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.21
Rot. Bonds8

About methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate

methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate (PubChem CID 102256096) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate.

Molecular Properties

Compound Namemethyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate
PubChem CID102256096
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate
SMILESCOC(=O)CCCCCCCC1CCC2C(C1)C1C3CCC3C21
InChIInChI=1S/C21H34O2/c1-23-19(22)8-6-4-2-3-5-7-14-9-10-17-18(13-14)21-16-12-11-15(16)20(17)21/h14-18,20-21H,2-13H2,1H3
InChIKeyNAKOFRPBQMMAIB-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate?
The IUPAC name of methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate (CID 102256096) is methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate.
What is the SMILES notation for methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate?
The canonical SMILES for methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate is COC(=O)CCCCCCCC1CCC2C(C1)C1C3CCC3C21.
What is the InChIKey of methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate?
The InChIKey is NAKOFRPBQMMAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-23-19(22)8-6-4-2-3-5-7-14-9-10-17-18(13-14)21-16-12-11-15(16)20(17)21/h14-18,20-21H,2-13H2,1H3.
What are the key properties of methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate?
methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate has a molecular weight of 318.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate is sourced from PubChem (CID 102256096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).