1-adamantyl undec-10-enoate

C21H34O2 — CID 139900272

IUPAC1-adamantyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-20(22)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h2,17-19H,1,3-16H2
InChIKeySQKXWTAJFVLDIS-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.81
Rot. Bonds10

About 1-adamantyl undec-10-enoate

1-adamantyl undec-10-enoate (PubChem CID 139900272) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-adamantyl undec-10-enoate.

Molecular Properties

Compound Name1-adamantyl undec-10-enoate
PubChem CID139900272
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-adamantyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-20(22)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h2,17-19H,1,3-16H2
InChIKeySQKXWTAJFVLDIS-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl undec-10-enoate?
The IUPAC name of 1-adamantyl undec-10-enoate (CID 139900272) is 1-adamantyl undec-10-enoate.
What is the SMILES notation for 1-adamantyl undec-10-enoate?
The canonical SMILES for 1-adamantyl undec-10-enoate is C=CCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl undec-10-enoate?
The InChIKey is SQKXWTAJFVLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-20(22)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h2,17-19H,1,3-16H2.
What are the key properties of 1-adamantyl undec-10-enoate?
1-adamantyl undec-10-enoate has a molecular weight of 318.50 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl undec-10-enoate is sourced from PubChem (CID 139900272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).