icosan-9-yl 7,7-dimethyloctanoate

C30H60O2 — CID 22263359

IUPACicosan-9-yl 7,7-dimethyloctanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C30H60O2/c1-6-8-10-12-14-15-16-18-21-25-28(24-20-17-13-11-9-7-2)32-29(31)26-22-19-23-27-30(3,4)5/h28H,6-27H2,1-5H3
InChIKeyQJRMPFIXMSFWQU-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.57
Rot. Bonds23

About icosan-9-yl 7,7-dimethyloctanoate

icosan-9-yl 7,7-dimethyloctanoate (PubChem CID 22263359) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is icosan-9-yl 7,7-dimethyloctanoate.

Molecular Properties

Compound Nameicosan-9-yl 7,7-dimethyloctanoate
PubChem CID22263359
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Nameicosan-9-yl 7,7-dimethyloctanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C30H60O2/c1-6-8-10-12-14-15-16-18-21-25-28(24-20-17-13-11-9-7-2)32-29(31)26-22-19-23-27-30(3,4)5/h28H,6-27H2,1-5H3
InChIKeyQJRMPFIXMSFWQU-UHFFFAOYSA-N
XLogP10.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.57
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 icosan-9-yl 7,7-dimethyloctanoate?
The IUPAC name of icosan-9-yl 7,7-dimethyloctanoate (CID 22263359) is icosan-9-yl 7,7-dimethyloctanoate.
What is the SMILES notation for icosan-9-yl 7,7-dimethyloctanoate?
The canonical SMILES for icosan-9-yl 7,7-dimethyloctanoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)(C)C.
What is the InChIKey of icosan-9-yl 7,7-dimethyloctanoate?
The InChIKey is QJRMPFIXMSFWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-6-8-10-12-14-15-16-18-21-25-28(24-20-17-13-11-9-7-2)32-29(31)26-22-19-23-27-30(3,4)5/h28H,6-27H2,1-5H3.
What are the key properties of icosan-9-yl 7,7-dimethyloctanoate?
icosan-9-yl 7,7-dimethyloctanoate has a molecular weight of 452.81 g/mol, XLogP of 10.57, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 7,7-dimethyloctanoate is sourced from PubChem (CID 22263359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).